16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

C125H116B2N6 — CID 174070470

About 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 174070470) has the molecular formula C125H116B2N6 and a molecular weight of 1723.97 g/mol. Its IUPAC name is 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 174070470
• Molecular Formula: C125H116B2N6
• Molecular Weight: 1723.97 g/mol
• Exact Mass: 1722.94
• IUPAC Name: 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(-n4c5ccccc5c5ccc(CC(C)(C)c6cc7c8c(c6)-n6c9ccc(-c%10ccc(C(C)(C)C)cc%10)cc9c9cc(-c%10ccc(C(C)(C)C)cc%10)cc(c96)B8n6c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc-7c86)cc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C125H116B2N6/c1-74-60-112-116-113(61-74)129(88-51-46-83(47-52-88)122(11,12)13)111-72-90(54-57-102(111)126(116)101-56-53-89(71-110(101)128(112)87-49-44-82(45-50-87)121(8,9)10)130-104-31-25-22-28-91(104)92-29-23-26-32-105(92)130)131-106-33-27-24-30-93(106)94-55-34-75(62-109(94)131)73-125(20,21)86-69-97-100-68-85(124(17,18)19)67-99-96-66-84(123(14,15)16)48-59-108(96)133(117(99)100)127-103-65-79(77-37-42-81(43-38-77)120(5,6)7)64-98-95-63-78(76-35-40-80(41-36-76)119(2,3)4)39-58-107(95)132(118(98)103)114(70-86)115(97)127/h22-72H,73H2,1-21H3
• InChIKey: SBYHIPLGHOPILA-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1723.97
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (CID 174070470) is 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(-n4c5ccccc5c5ccc(CC(C)(C)c6cc7c8c(c6)-n6c9ccc(-c%10ccc(C(C)(C)C)cc%10)cc9c9cc(-c%10ccc(C(C)(C)C)cc%10)cc(c96)B8n6c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc-7c86)cc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is SBYHIPLGHOPILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H116B2N6/c1-74-60-112-116-113(61-74)129(88-51-46-83(47-52-88)122(11,12)13)111-72-90(54-57-102(111)126(116)101-56-53-89(71-110(101)128(112)87-49-44-82(45-50-87)121(8,9)10)130-104-31-25-22-28-91(104)92-29-23-26-32-105(92)130)131-106-33-27-24-30-93(106)94-55-34-75(62-109(94)131)73-125(20,21)86-69-97-100-68-85(124(17,18)19)67-99-96-66-84(123(14,15)16)48-59-108(96)133(117(99)100)127-103-65-79(77-37-42-81(43-38-77)120(5,6)7)64-98-95-63-78(76-35-40-80(41-36-76)119(2,3)4)39-58-107(95)132(118(98)103)114(70-86)115(97)127/h22-72H,73H2,1-21H3.

What are the key properties of 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1723.97 g/mol, XLogP of 30.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[1-[9-[8,14-bis(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]carbazol-2-yl]-2-methylpropan-2-yl]-6,11-ditert-butyl-23,28-bis(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 174070470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).