11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine

C119H93BN4 — CID 174088769

About 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine

11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine (PubChem CID 174088769) has the molecular formula C119H93BN4 and a molecular weight of 1589.89 g/mol. Its IUPAC name is 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine.

Molecular Properties

• Compound Name: 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine
• PubChem CID: 174088769
• Molecular Formula: C119H93BN4
• Molecular Weight: 1589.89 g/mol
• Exact Mass: 1588.75
• IUPAC Name: 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)N2c4cc(cc5c4B3c3ccc(N(c4ccc(-c6ccccc6)cc4)c4ccc(-c6ccccc6)cc4)cc3N5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)C(C)(C)c3ccc(cc3)-c3cc(-c4ccccc4)cc(-c4ccccc4)c32)cc1
• InChI: InChI=1S/C119H93BN4/c1-117(2,3)93-55-66-108-104(73-93)105-74-94(118(4,5)6)56-67-109(105)122(108)98-61-50-84(51-62-98)89-52-64-106-110(72-89)123-112-75-95(119(7,8)92-53-44-88(45-54-92)103-71-91(81-36-22-12-23-37-81)70-102(116(103)123)87-42-28-15-29-43-87)76-113-114(112)120(106)107-65-63-99(121(96-57-46-82(47-58-96)78-30-16-9-17-31-78)97-59-48-83(49-60-97)79-32-18-10-19-33-79)77-111(107)124(113)115-100(85-38-24-13-25-39-85)68-90(80-34-20-11-21-35-80)69-101(115)86-40-26-14-27-41-86/h9-77H,1-8H3
• InChIKey: QHPQJUWFTAARHW-UHFFFAOYSA-N
• XLogP: 30.57
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1589.89
LogP ≤ 5	30.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine?

The IUPAC name of 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine (CID 174088769) is 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine.

What is the SMILES notation for 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine?

The canonical SMILES for 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)N2c4cc(cc5c4B3c3ccc(N(c4ccc(-c6ccccc6)cc4)c4ccc(-c6ccccc6)cc4)cc3N5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)C(C)(C)c3ccc(cc3)-c3cc(-c4ccccc4)cc(-c4ccccc4)c32)cc1.

What is the InChIKey of 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine?

The InChIKey is QHPQJUWFTAARHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H93BN4/c1-117(2,3)93-55-66-108-104(73-93)105-74-94(118(4,5)6)56-67-109(105)122(108)98-61-50-84(51-62-98)89-52-64-106-110(72-89)123-112-75-95(119(7,8)92-53-44-88(45-54-92)103-71-91(81-36-22-12-23-37-81)70-102(116(103)123)87-42-28-15-29-43-87)76-113-114(112)120(106)107-65-63-99(121(96-57-46-82(47-58-96)78-30-16-9-17-31-78)97-59-48-83(49-60-97)79-32-18-10-19-33-79)77-111(107)124(113)115-100(85-38-24-13-25-39-85)68-90(80-34-20-11-21-35-80)69-101(115)86-40-26-14-27-41-86/h9-77H,1-8H3.

What are the key properties of 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine?

11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine has a molecular weight of 1589.89 g/mol, XLogP of 30.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,28-dimethyl-4,6-diphenyl-N,N-bis(4-phenylphenyl)-22-(2,4,6-triphenylphenyl)-8,22-diaza-15-boraoctacyclo[27.2.2.123,27.02,7.08,25.09,14.015,24.016,21]tetratriaconta-1(31),2,4,6,9(14),10,12,16(21),17,19,23(34),24,26,29,32-pentadecaen-19-amine is sourced from PubChem (CID 174088769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).