5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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

C118H80BN7 — CID 169015139

About 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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

5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 169015139) has the molecular formula C118H80BN7 and a molecular weight of 1606.80 g/mol. Its IUPAC name is 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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: 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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: 169015139
• Molecular Formula: C118H80BN7
• Molecular Weight: 1606.80 g/mol
• Exact Mass: 1605.66
• IUPAC Name: 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3-n3c5ccccc5c5ccccc53)cc2N4c2ccccc2-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C118H80BN7/c1-118(2,3)79-71-94(117(126-107-62-32-20-49-92(107)93-50-21-33-63-108(93)126)114(72-79)122-103-58-28-16-45-88(103)89-46-17-29-59-104(89)122)78-66-68-96-111(70-78)124(98-53-23-11-40-82(98)76-37-8-5-9-38-76)113-74-80(120-99-54-24-12-41-84(99)85-42-13-25-55-100(85)120)73-112-115(113)119(96)95-67-65-77(69-110(95)123(112)97-52-22-10-39-81(97)75-35-6-4-7-36-75)83-51-34-64-109(121-101-56-26-14-43-86(101)87-44-15-27-57-102(87)121)116(83)125-105-60-30-18-47-90(105)91-48-19-31-61-106(91)125/h4-74H,1-3H3
• InChIKey: FBWYDFCHTWBXSA-UHFFFAOYSA-N
• XLogP: 29.22
• TPSA: 31.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1606.80
LogP ≤ 5	29.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 169015139) is 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3-n3c5ccccc5c5ccccc53)cc2N4c2ccccc2-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 FBWYDFCHTWBXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H80BN7/c1-118(2,3)79-71-94(117(126-107-62-32-20-49-92(107)93-50-21-33-63-108(93)126)114(72-79)122-103-58-28-16-45-88(103)89-46-17-29-59-104(89)122)78-66-68-96-111(70-78)124(98-53-23-11-40-82(98)76-37-8-5-9-38-76)113-74-80(120-99-54-24-12-41-84(99)85-42-13-25-55-100(85)120)73-112-115(113)119(96)95-67-65-77(69-110(95)123(112)97-52-22-10-39-81(97)75-35-6-4-7-36-75)83-51-34-64-109(121-101-56-26-14-43-86(101)87-44-15-27-57-102(87)121)116(83)125-105-60-30-18-47-90(105)91-48-19-31-61-106(91)125/h4-74H,1-3H3.

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

5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 1606.80 g/mol, XLogP of 29.22, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-11-carbazol-9-yl-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 169015139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).