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

C130H99BN4 — CID 177093333

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

8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 177093333) has the molecular formula C130H99BN4 and a molecular weight of 1728.06 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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: 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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: 177093333
• Molecular Formula: C130H99BN4
• Molecular Weight: 1728.06 g/mol
• Exact Mass: 1726.80
• IUPAC Name: 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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: Cc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3cccc(-c4ccccc4)c3)c1)c1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4ccc(C)cc4c4cc(-c5ccccc5)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C130H99BN4/c1-84-56-64-118-112(68-84)114-74-99(88-38-20-11-21-39-88)58-66-120(114)132(118)106-60-62-116-122(82-106)134(127-108(91-44-26-14-27-45-91)78-104(129(3,4)5)80-110(127)101-54-32-52-97(72-101)95-50-30-48-93(70-95)86-34-16-9-17-35-86)124-76-103(90-42-24-13-25-43-90)77-125-126(124)131(116)117-63-61-107(133-119-65-57-85(2)69-113(119)115-75-100(59-67-121(115)133)89-40-22-12-23-41-89)83-123(117)135(125)128-109(92-46-28-15-29-47-92)79-105(130(6,7)8)81-111(128)102-55-33-53-98(73-102)96-51-31-49-94(71-96)87-36-18-10-19-37-87/h9-83H,1-8H3
• InChIKey: DJMZCKBQLBQWGF-UHFFFAOYSA-N
• XLogP: 33.51
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1728.06
LogP ≤ 5	33.51
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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 177093333) is 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 Cc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3cccc(-c4ccccc4)c3)c1)c1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4ccc(C)cc4c4cc(-c5ccccc5)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 DJMZCKBQLBQWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H99BN4/c1-84-56-64-118-112(68-84)114-74-99(88-38-20-11-21-39-88)58-66-120(114)132(118)106-60-62-116-122(82-106)134(127-108(91-44-26-14-27-45-91)78-104(129(3,4)5)80-110(127)101-54-32-52-97(72-101)95-50-30-48-93(70-95)86-34-16-9-17-35-86)124-76-103(90-42-24-13-25-43-90)77-125-126(124)131(116)117-63-61-107(133-119-65-57-85(2)69-113(119)115-75-100(59-67-121(115)133)89-40-22-12-23-41-89)83-123(117)135(125)128-109(92-46-28-15-29-47-92)79-105(130(6,7)8)81-111(128)102-55-33-53-98(73-102)96-51-31-49-94(71-96)87-36-18-10-19-37-87/h9-83H,1-8H3.

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

8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 1728.06 g/mol, XLogP of 33.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-phenyl-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 177093333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).