2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile

C87H70BN5 — CID 169027319

About 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile

2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile (PubChem CID 169027319) has the molecular formula C87H70BN5 and a molecular weight of 1196.36 g/mol. Its IUPAC name is 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile.

Molecular Properties

• Compound Name: 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile
• PubChem CID: 169027319
• Molecular Formula: C87H70BN5
• Molecular Weight: 1196.36 g/mol
• Exact Mass: 1195.57
• IUPAC Name: 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cccc4c2B3c2ccc(-c3cc(N(c5ccccc5)c5ccccc5)c(-c5ccccc5)cc3C#N)cc2N4c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C87H70BN5/c1-86(2,3)65-44-48-69(49-45-65)90(70-50-46-66(47-51-70)87(4,5)6)71-52-54-77-84(57-71)93(79-40-25-23-38-73(79)61-29-14-8-15-30-61)81-42-26-41-80-85(81)88(77)76-53-43-63(56-83(76)92(80)78-39-24-22-37-72(78)60-27-12-7-13-28-60)74-58-82(75(55-64(74)59-89)62-31-16-9-17-32-62)91(67-33-18-10-19-34-67)68-35-20-11-21-36-68/h7-58H,1-6H3
• InChIKey: NXFOOXAFKRBWOW-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 36.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.36
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile?

The IUPAC name of 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile (CID 169027319) is 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile.

What is the SMILES notation for 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile?

The canonical SMILES for 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cccc4c2B3c2ccc(-c3cc(N(c5ccccc5)c5ccccc5)c(-c5ccccc5)cc3C#N)cc2N4c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile?

The InChIKey is NXFOOXAFKRBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H70BN5/c1-86(2,3)65-44-48-69(49-45-65)90(70-50-46-66(47-51-70)87(4,5)6)71-52-54-77-84(57-71)93(79-40-25-23-38-73(79)61-29-14-8-15-30-61)81-42-26-41-80-85(81)88(77)76-53-43-63(56-83(76)92(80)78-39-24-22-37-72(78)60-27-12-7-13-28-60)74-58-82(75(55-64(74)59-89)62-31-16-9-17-32-62)91(67-33-18-10-19-34-67)68-35-20-11-21-36-68/h7-58H,1-6H3.

What are the key properties of 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile?

2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile has a molecular weight of 1196.36 g/mol, XLogP of 21.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[17-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-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(21),10,12,15(20),16,18-nonaen-5-yl]-5-phenyl-4-(N-phenylanilino)benzonitrile is sourced from PubChem (CID 169027319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).