2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene

C296H241F3N4O2 — CID 160916657

IUPAC2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4ccc5c6cc(C(C)(C)C)cc7cc(C(C)(C)C)cc(c8ccc(c(c1)c23)c4c85)c76.CC(C)(C)c1ccc2c(c1)C(C)(C)c1c(ccc3ccccc13)N2c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3cc(N5c6ccc(C(C)(C)C)cc6C(C)(C)c6c5ccc5ccccc65)ccc3-4)ccc1-2.CC1(C)c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c64)C(C)(C)c1ccccc1-5.Cc1ccc2cc3c(cc2c1)c1cc(C24CC5CC(CC(C5)C2)C4)ccc1n3-c1ccc2c(c1)oc1ccc(-c3ccc4oc5cc(-n6c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7c7cc8cc(C(F)(F)F)ccc8cc76)ccc5c4c3)cc12.c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c85)c76.c1ccc2cc3c(cc2c1)cc1cccc2c4cccc5cccc(c54)c3c12
InChIInChI=1S/C78H61F3N2O2.C76H72N2.C46H48.C38H28.C30H16.C28H16/c1-42-2-3-51-30-70-62(28-53(51)18-42)64-32-55(76-36-43-19-44(37-76)21-45(20-43)38-76)8-14-68(64)82(70)58-10-12-60-66-26-49(5-16-72(66)84-74(60)34-58)50-6-17-73-67(27-50)61-13-11-59(35-75(61)85-73)83-69-15-9-56(77-39-46-22-47(40-77)24-48(23-46)41-77)33-65(69)63-29-54-25-57(78(79,80)81)7-4-52(54)31-71(63)83;1-71(2,3)49-27-37-65-63(41-49)75(11,12)69-53-21-17-15-19-45(53)25-35-67(69)77(65)51-29-33-57-55-31-23-47(39-59(55)73(7,8)61(57)43-51)48-24-32-56-58-34-30-52(44-62(58)74(9,10)60(56)40-48)78-66-38-28-50(72(4,5)6)42-64(66)76(13,14)70-54-22-18-16-20-46(54)26-36-68(70)78;1-43(2,3)27-17-25-18-28(44(4,5)6)22-36-32-15-16-34-38-24-30(46(10,11)12)20-26-19-29(45(7,8)9)23-37(40(26)38)33-14-13-31(41(32)42(33)34)35(21-27)39(25)36;1-37(2)29-11-7-5-9-21(29)23-13-15-25-26-16-14-24-22-10-6-8-12-30(22)38(3,4)32-20-18-28(34(26)36(24)32)27-17-19-31(37)35(23)33(25)27;1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20;1-2-7-19-16-25-21(14-18(19)6-1)15-20-10-5-12-23-22-11-3-8-17-9-4-13-24(26(17)22)28(25)27(20)23/h2-18,25-35,43-48H,19-24,36-41H2,1H3;15-44H,1-14H3;13-24H,1-12H3;5-20H,1-4H3;1-16H;1-16H
InChIKeySRMJLHGOKRICRI-UHFFFAOYSA-N
MW3943.20 g/mol
LogP83.85
Rot. Bonds8

About 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene

2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene (PubChem CID 160916657) has the molecular formula C296H241F3N4O2 and a molecular weight of 3943.20 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene
PubChem CID160916657
Molecular FormulaC296H241F3N4O2
Molecular Weight3943.20 g/mol
Exact Mass3939.88
IUPAC Name2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4ccc5c6cc(C(C)(C)C)cc7cc(C(C)(C)C)cc(c8ccc(c(c1)c23)c4c85)c76.CC(C)(C)c1ccc2c(c1)C(C)(C)c1c(ccc3ccccc13)N2c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3cc(N5c6ccc(C(C)(C)C)cc6C(C)(C)c6c5ccc5ccccc65)ccc3-4)ccc1-2.CC1(C)c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c64)C(C)(C)c1ccccc1-5.Cc1ccc2cc3c(cc2c1)c1cc(C24CC5CC(CC(C5)C2)C4)ccc1n3-c1ccc2c(c1)oc1ccc(-c3ccc4oc5cc(-n6c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7c7cc8cc(C(F)(F)F)ccc8cc76)ccc5c4c3)cc12.c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c85)c76.c1ccc2cc3c(cc2c1)cc1cccc2c4cccc5cccc(c54)c3c12
InChIInChI=1S/C78H61F3N2O2.C76H72N2.C46H48.C38H28.C30H16.C28H16/c1-42-2-3-51-30-70-62(28-53(51)18-42)64-32-55(76-36-43-19-44(37-76)21-45(20-43)38-76)8-14-68(64)82(70)58-10-12-60-66-26-49(5-16-72(66)84-74(60)34-58)50-6-17-73-67(27-50)61-13-11-59(35-75(61)85-73)83-69-15-9-56(77-39-46-22-47(40-77)24-48(23-46)41-77)33-65(69)63-29-54-25-57(78(79,80)81)7-4-52(54)31-71(63)83;1-71(2,3)49-27-37-65-63(41-49)75(11,12)69-53-21-17-15-19-45(53)25-35-67(69)77(65)51-29-33-57-55-31-23-47(39-59(55)73(7,8)61(57)43-51)48-24-32-56-58-34-30-52(44-62(58)74(9,10)60(56)40-48)78-66-38-28-50(72(4,5)6)42-64(66)76(13,14)70-54-22-18-16-20-46(54)26-36-68(70)78;1-43(2,3)27-17-25-18-28(44(4,5)6)22-36-32-15-16-34-38-24-30(46(10,11)12)20-26-19-29(45(7,8)9)23-37(40(26)38)33-14-13-31(41(32)42(33)34)35(21-27)39(25)36;1-37(2)29-11-7-5-9-21(29)23-13-15-25-26-16-14-24-22-10-6-8-12-30(22)38(3,4)32-20-18-28(34(26)36(24)32)27-17-19-31(37)35(23)33(25)27;1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20;1-2-7-19-16-25-21(14-18(19)6-1)15-20-10-5-12-23-22-11-3-8-17-9-4-13-24(26(17)22)28(25)27(20)23/h2-18,25-35,43-48H,19-24,36-41H2,1H3;15-44H,1-14H3;13-24H,1-12H3;5-20H,1-4H3;1-16H;1-16H
InChIKeySRMJLHGOKRICRI-UHFFFAOYSA-N
XLogP83.85
TPSA42.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms305
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003943.20
LogP ≤ 583.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene?
The IUPAC name of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene (CID 160916657) is 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene.
What is the SMILES notation for 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene?
The canonical SMILES for 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene is CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4ccc5c6cc(C(C)(C)C)cc7cc(C(C)(C)C)cc(c8ccc(c(c1)c23)c4c85)c76.CC(C)(C)c1ccc2c(c1)C(C)(C)c1c(ccc3ccccc13)N2c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3cc(N5c6ccc(C(C)(C)C)cc6C(C)(C)c6c5ccc5ccccc65)ccc3-4)ccc1-2.CC1(C)c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c64)C(C)(C)c1ccccc1-5.Cc1ccc2cc3c(cc2c1)c1cc(C24CC5CC(CC(C5)C2)C4)ccc1n3-c1ccc2c(c1)oc1ccc(-c3ccc4oc5cc(-n6c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7c7cc8cc(C(F)(F)F)ccc8cc76)ccc5c4c3)cc12.c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c85)c76.c1ccc2cc3c(cc2c1)cc1cccc2c4cccc5cccc(c54)c3c12.
What is the InChIKey of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene?
The InChIKey is SRMJLHGOKRICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H61F3N2O2.C76H72N2.C46H48.C38H28.C30H16.C28H16/c1-42-2-3-51-30-70-62(28-53(51)18-42)64-32-55(76-36-43-19-44(37-76)21-45(20-43)38-76)8-14-68(64)82(70)58-10-12-60-66-26-49(5-16-72(66)84-74(60)34-58)50-6-17-73-67(27-50)61-13-11-59(35-75(61)85-73)83-69-15-9-56(77-39-46-22-47(40-77)24-48(23-46)41-77)33-65(69)63-29-54-25-57(78(79,80)81)7-4-52(54)31-71(63)83;1-71(2,3)49-27-37-65-63(41-49)75(11,12)69-53-21-17-15-19-45(53)25-35-67(69)77(65)51-29-33-57-55-31-23-47(39-59(55)73(7,8)61(57)43-51)48-24-32-56-58-34-30-52(44-62(58)74(9,10)60(56)40-48)78-66-38-28-50(72(4,5)6)42-64(66)76(13,14)70-54-22-18-16-20-46(54)26-36-68(70)78;1-43(2,3)27-17-25-18-28(44(4,5)6)22-36-32-15-16-34-38-24-30(46(10,11)12)20-26-19-29(45(7,8)9)23-37(40(26)38)33-14-13-31(41(32)42(33)34)35(21-27)39(25)36;1-37(2)29-11-7-5-9-21(29)23-13-15-25-26-16-14-24-22-10-6-8-12-30(22)38(3,4)32-20-18-28(34(26)36(24)32)27-17-19-31(37)35(23)33(25)27;1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20;1-2-7-19-16-25-21(14-18(19)6-1)15-20-10-5-12-23-22-11-3-8-17-9-4-13-24(26(17)22)28(25)27(20)23/h2-18,25-35,43-48H,19-24,36-41H2,1H3;15-44H,1-14H3;13-24H,1-12H3;5-20H,1-4H3;1-16H;1-16H.
What are the key properties of 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene?
2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene has a molecular weight of 3943.20 g/mol, XLogP of 83.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole;10-tert-butyl-7-[7-[7-(10-tert-butyl-12,12-dimethylbenzo[a]acridin-7-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-12,12-dimethylbenzo[a]acridine;heptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-1(27),2,4,6(28),7,9,11,13,15,17,19,21,23,25-tetradecaene;octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene;4,8,17,21-tetratert-butyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2(30),3,5,7,9,11,13,15,17,19,21,23(29),24(28),25-pentadecaene;12,12,21,21-tetramethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene is sourced from PubChem (CID 160916657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).