11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene

C126H99BN4 — CID 177093178

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene

11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene (PubChem CID 177093178) has the molecular formula C126H99BN4 and a molecular weight of 1680.02 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene
• PubChem CID: 177093178
• Molecular Formula: C126H99BN4
• Molecular Weight: 1680.02 g/mol
• Exact Mass: 1678.80
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1
• InChI: InChI=1S/C126H99BN4/c1-124(2,3)98-74-105(86-44-24-14-25-45-86)122(107(76-98)96-54-34-52-92(70-96)90-50-32-48-88(68-90)82-36-16-10-17-37-82)130-117-80-101(128-113-58-30-28-56-103(113)109-72-94(60-66-115(109)128)84-40-20-12-21-41-84)62-64-111(117)127-112-65-63-102(129-114-59-31-29-57-104(114)110-73-95(61-67-116(110)129)85-42-22-13-23-43-85)81-118(112)131(120-79-100(126(7,8)9)78-119(130)121(120)127)123-106(87-46-26-15-27-47-87)75-99(125(4,5)6)77-108(123)97-55-35-53-93(71-97)91-51-33-49-89(69-91)83-38-18-11-19-39-83/h10-81H,1-9H3
• InChIKey: IAOWYSBANRHWOQ-UHFFFAOYSA-N
• XLogP: 32.53
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1680.02
LogP ≤ 5	32.53
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-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene (CID 177093178) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene?

The InChIKey is IAOWYSBANRHWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H99BN4/c1-124(2,3)98-74-105(86-44-24-14-25-45-86)122(107(76-98)96-54-34-52-92(70-96)90-50-32-48-88(68-90)82-36-16-10-17-37-82)130-117-80-101(128-113-58-30-28-56-103(113)109-72-94(60-66-115(109)128)84-40-20-12-21-41-84)62-64-111(117)127-112-65-63-102(129-114-59-31-29-57-104(114)110-73-95(61-67-116(110)129)85-42-22-13-23-43-85)81-118(112)131(120-79-100(126(7,8)9)78-119(130)121(120)127)123-106(87-46-26-15-27-47-87)75-99(125(4,5)6)77-108(123)97-55-35-53-93(71-97)91-51-33-49-89(69-91)83-38-18-11-19-39-83/h10-81H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene?

11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene has a molecular weight of 1680.02 g/mol, XLogP of 32.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-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-nonaene is sourced from PubChem (CID 177093178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).