7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene

C87H85BN2 — CID 174095267

IUPAC7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1C(CC2)c1c2c(c4c5ccccc5c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc6c7ccccc7c1c4c65)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B32
InChIInChI=1S/C87H85BN2/c1-82(2,3)48-29-27-47-28-33-59-73-64(60(47)37-48)41-52(86(13,14)15)43-68(73)88-69-44-53(87(16,17)18)42-67-63-40-51(85(10,11)12)32-36-72(63)90(80(67)69)81-77-58-26-22-20-24-56(58)66-46-54(45-65-55-23-19-21-25-57(55)75(76(59)79(81)88)78(77)74(65)66)89-70-34-30-49(83(4,5)6)38-61(70)62-39-50(84(7,8)9)31-35-71(62)89/h19-27,29-32,34-46,59H,28,33H2,1-18H3
InChIKeyGNCNUUAHYUNCBU-UHFFFAOYSA-N
MW1169.46 g/mol
LogP21.76
Rot. Bonds1

About 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene

7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene (PubChem CID 174095267) has the molecular formula C87H85BN2 and a molecular weight of 1169.46 g/mol. Its IUPAC name is 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene.

Molecular Properties

Compound Name7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene
PubChem CID174095267
Molecular FormulaC87H85BN2
Molecular Weight1169.46 g/mol
Exact Mass1168.68
IUPAC Name7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1C(CC2)c1c2c(c4c5ccccc5c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc6c7ccccc7c1c4c65)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B32
InChIInChI=1S/C87H85BN2/c1-82(2,3)48-29-27-47-28-33-59-73-64(60(47)37-48)41-52(86(13,14)15)43-68(73)88-69-44-53(87(16,17)18)42-67-63-40-51(85(10,11)12)32-36-72(63)90(80(67)69)81-77-58-26-22-20-24-56(58)66-46-54(45-65-55-23-19-21-25-57(55)75(76(59)79(81)88)78(77)74(65)66)89-70-34-30-49(83(4,5)6)38-61(70)62-39-50(84(7,8)9)31-35-71(62)89/h19-27,29-32,34-46,59H,28,33H2,1-18H3
InChIKeyGNCNUUAHYUNCBU-UHFFFAOYSA-N
XLogP21.76
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.46
LogP ≤ 521.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene with MolForge

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Related Compounds

7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine
CID 174095643
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
CID 174095617
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933
6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene
CID 171599908
21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
CID 176875545
40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176875652
28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
CID 176875592
16-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 176826322
7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
CID 171599963
16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 170546537
13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
CID 177117266

Frequently Asked Questions

What is the IUPAC name of 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene?
The IUPAC name of 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene (CID 174095267) is 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene.
What is the SMILES notation for 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene?
The canonical SMILES for 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1C(CC2)c1c2c(c4c5ccccc5c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc6c7ccccc7c1c4c65)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B32.
What is the InChIKey of 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene?
The InChIKey is GNCNUUAHYUNCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H85BN2/c1-82(2,3)48-29-27-47-28-33-59-73-64(60(47)37-48)41-52(86(13,14)15)43-68(73)88-69-44-53(87(16,17)18)42-67-63-40-51(85(10,11)12)32-36-72(63)90(80(67)69)81-77-58-26-22-20-24-56(58)66-46-54(45-65-55-23-19-21-25-57(55)75(76(59)79(81)88)78(77)74(65)66)89-70-34-30-49(83(4,5)6)38-61(70)62-39-50(84(7,8)9)31-35-71(62)89/h19-27,29-32,34-46,59H,28,33H2,1-18H3.
What are the key properties of 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene?
7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene has a molecular weight of 1169.46 g/mol, XLogP of 21.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene is sourced from PubChem (CID 174095267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).