19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene

C83H75N3O2 — CID 167394708

IUPAC19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)C1c2cc4c(cc2N(c2cccc5oc6ccccc6c25)c2cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c21)N3c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1C4(C)C
InChIInChI=1S/C83H75N3O2/c1-78(2)40-41-79(3,4)60-47-67-55(45-59(60)78)74-56-46-61-62(81(7,8)58-30-17-16-29-57(58)80(61,5)6)48-68(56)84(65-31-23-35-73-75(65)54-27-15-19-34-72(54)87-73)69-43-51(44-70(76(69)74)85(67)66-32-22-28-53-52-26-14-18-33-71(52)88-77(53)66)86-64-37-36-50(49-24-12-11-13-25-49)42-63(64)82(9)38-20-21-39-83(82,86)10/h11-19,22-37,42-48,74H,20-21,38-41H2,1-10H3
InChIKeyLGVBJOGYLXEVSG-UHFFFAOYSA-N
MW1146.53 g/mol
LogP22.96
Rot. Bonds4

About 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene (PubChem CID 167394708) has the molecular formula C83H75N3O2 and a molecular weight of 1146.53 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene.

Molecular Properties

Compound Name19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene
PubChem CID167394708
Molecular FormulaC83H75N3O2
Molecular Weight1146.53 g/mol
Exact Mass1145.59
IUPAC Name19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)C1c2cc4c(cc2N(c2cccc5oc6ccccc6c25)c2cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c21)N3c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1C4(C)C
InChIInChI=1S/C83H75N3O2/c1-78(2)40-41-79(3,4)60-47-67-55(45-59(60)78)74-56-46-61-62(81(7,8)58-30-17-16-29-57(58)80(61,5)6)48-68(56)84(65-31-23-35-73-75(65)54-27-15-19-34-72(54)87-73)69-43-51(44-70(76(69)74)85(67)66-32-22-28-53-52-26-14-18-33-71(52)88-77(53)66)86-64-37-36-50(49-24-12-11-13-25-49)42-63(64)82(9)38-20-21-39-83(82,86)10/h11-19,22-37,42-48,74H,20-21,38-41H2,1-10H3
InChIKeyLGVBJOGYLXEVSG-UHFFFAOYSA-N
XLogP22.96
TPSA36.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.53
LogP ≤ 522.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene with MolForge

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Related Compounds

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene
CID 167390686
15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
CID 163587414
15,21-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
CID 166497742
19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene
CID 158226674
25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
CID 167392948
20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-26-methyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
CID 165086995
20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
CID 165033376
11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 163961835
5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 166805978
20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20-tert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
CID 165057493
12-tert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;12-tert-butyl-6-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 164949332
6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 164969186

Frequently Asked Questions

What is the IUPAC name of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?
The IUPAC name of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene (CID 167394708) is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene.
What is the SMILES notation for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?
The canonical SMILES for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)C1c2cc4c(cc2N(c2cccc5oc6ccccc6c25)c2cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c21)N3c1cccc2c1oc1ccccc12)C(C)(C)c1ccccc1C4(C)C.
What is the InChIKey of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?
The InChIKey is LGVBJOGYLXEVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H75N3O2/c1-78(2)40-41-79(3,4)60-47-67-55(45-59(60)78)74-56-46-61-62(81(7,8)58-30-17-16-29-57(58)80(61,5)6)48-68(56)84(65-31-23-35-73-75(65)54-27-15-19-34-72(54)87-73)69-43-51(44-70(76(69)74)85(67)66-32-22-28-53-52-26-14-18-33-71(52)88-77(53)66)86-64-37-36-50(49-24-12-11-13-25-49)42-63(64)82(9)38-20-21-39-83(82,86)10/h11-19,22-37,42-48,74H,20-21,38-41H2,1-10H3.
What are the key properties of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?
19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene has a molecular weight of 1146.53 g/mol, XLogP of 22.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-22-dibenzofuran-4-yl-5,5,12,12,26,26,29,29-octamethyl-16,22-diazaoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene is sourced from PubChem (CID 167394708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).