4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile

C87H94BN5 — CID 164666100

IUPAC4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c1-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C87H94BN5/c1-80(2,3)48-25-31-67-56(37-48)57-38-49(81(4,5)6)26-32-68(57)90(67)76-64(47-89)77(91-69-33-27-50(82(7,8)9)39-58(69)59-40-51(83(10,11)12)28-34-70(59)91)79-73-78(76)92-71-35-29-52(84(13,14)15)41-60(71)62-43-54(86(19,20)21)45-65(74(62)92)88(73)66-46-55(87(22,23)24)44-63-61-42-53(85(16,17)18)30-36-72(61)93(79)75(63)66/h25-46H,1-24H3
InChIKeyXUKVBMNDOSWJKW-UHFFFAOYSA-N
MW1220.56 g/mol
LogP21.47
Rot. Bonds2

About 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile

4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile (PubChem CID 164666100) has the molecular formula C87H94BN5 and a molecular weight of 1220.56 g/mol. Its IUPAC name is 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile.

Molecular Properties

Compound Name4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile
PubChem CID164666100
Molecular FormulaC87H94BN5
Molecular Weight1220.56 g/mol
Exact Mass1219.76
IUPAC Name4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c1-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C87H94BN5/c1-80(2,3)48-25-31-67-56(37-48)57-38-49(81(4,5)6)26-32-68(57)90(67)76-64(47-89)77(91-69-33-27-50(82(7,8)9)39-58(69)59-40-51(83(10,11)12)28-34-70(59)91)79-73-78(76)92-71-35-29-52(84(13,14)15)41-60(71)62-43-54(86(19,20)21)45-65(74(62)92)88(73)66-46-55(87(22,23)24)44-63-61-42-53(85(16,17)18)30-36-72(61)93(79)75(63)66/h25-46H,1-24H3
InChIKeyXUKVBMNDOSWJKW-UHFFFAOYSA-N
XLogP21.47
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.56
LogP ≤ 521.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile with MolForge

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Related Compounds

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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
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4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
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11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene
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Frequently Asked Questions

What is the IUPAC name of 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile?
The IUPAC name of 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile (CID 164666100) is 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile.
What is the SMILES notation for 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile?
The canonical SMILES for 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c1-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile?
The InChIKey is XUKVBMNDOSWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H94BN5/c1-80(2,3)48-25-31-67-56(37-48)57-38-49(81(4,5)6)26-32-68(57)90(67)76-64(47-89)77(91-69-33-27-50(82(7,8)9)39-58(69)59-40-51(83(10,11)12)28-34-70(59)91)79-73-78(76)92-71-35-29-52(84(13,14)15)41-60(71)62-43-54(86(19,20)21)45-65(74(62)92)88(73)66-46-55(87(22,23)24)44-63-61-42-53(85(16,17)18)30-36-72(61)93(79)75(63)66/h25-46H,1-24H3.
What are the key properties of 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile?
4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile has a molecular weight of 1220.56 g/mol, XLogP of 21.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-16-carbonitrile is sourced from PubChem (CID 164666100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).