5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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

C106H73BN6 — CID 169015208

About 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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 169015208) has the molecular formula C106H73BN6 and a molecular weight of 1441.60 g/mol. Its IUPAC name is 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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: 169015208
• Molecular Formula: C106H73BN6
• Molecular Weight: 1441.60 g/mol
• Exact Mass: 1440.60
• IUPAC Name: 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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)c1ccc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cccc4c2B3c2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3-n3c5ccccc5c5ccccc53)cc2N4c2ccccc2-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C106H73BN6/c1-106(2,3)84-63-62-75(104(112-93-53-26-16-42-80(93)81-43-17-27-54-94(81)112)105(84)113-95-55-28-18-44-82(95)83-45-19-29-56-96(83)113)71-61-65-86-101(67-71)110(88-48-21-11-37-73(88)69-34-8-5-9-35-69)98-58-31-57-97-102(98)107(86)85-64-60-70(66-100(85)109(97)87-47-20-10-36-72(87)68-32-6-4-7-33-68)74-46-30-59-99(108-89-49-22-12-38-76(89)77-39-13-23-50-90(77)108)103(74)111-91-51-24-14-40-78(91)79-41-15-25-52-92(79)111/h4-67H,1-3H3
• InChIKey: AMKHDPNJSGXKOM-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.60
LogP ≤ 5	26.12
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 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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 169015208) is 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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)c1ccc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cccc4c2B3c2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3-n3c5ccccc5c5ccccc53)cc2N4c2ccccc2-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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 AMKHDPNJSGXKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H73BN6/c1-106(2,3)84-63-62-75(104(112-93-53-26-16-42-80(93)81-43-17-27-54-94(81)112)105(84)113-95-55-28-18-44-82(95)83-45-19-29-56-96(83)113)71-61-65-86-101(67-71)110(88-48-21-11-37-73(88)69-34-8-5-9-35-69)98-58-31-57-97-102(98)107(86)85-64-60-70(66-100(85)109(97)87-47-20-10-36-72(87)68-32-6-4-7-33-68)74-46-30-59-99(108-89-49-22-12-38-76(89)77-39-13-23-50-90(77)108)103(74)111-91-51-24-14-40-78(91)79-41-15-25-52-92(79)111/h4-67H,1-3H3.

What are the key properties of 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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 1441.60 g/mol, XLogP of 26.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-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 169015208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).