3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile

C81H55BN6 — CID 169027335

About 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile

3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile (PubChem CID 169027335) has the molecular formula C81H55BN6 and a molecular weight of 1126.20 g/mol. Its IUPAC name is 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile
• PubChem CID: 169027335
• Molecular Formula: C81H55BN6
• Molecular Weight: 1126.20 g/mol
• Exact Mass: 1125.48
• IUPAC Name: 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile
• SMILES: [2H]C([2H])([2H])c1cc(C#N)cc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cccc4c2B3c2ccc(-c3cc(N(c5ccccc5)c5ccccc5)ccc3C#N)cc2N4c2ccccc2-c2ccccc2)c1N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C81H55BN6/c1-56-49-57(54-83)50-71(81(56)86(65-33-16-6-17-34-65)66-35-18-7-19-36-66)61-45-48-73-79(52-61)88(75-40-23-21-38-69(75)59-27-10-3-11-28-59)77-42-24-41-76-80(77)82(73)72-47-44-60(51-78(72)87(76)74-39-22-20-37-68(74)58-25-8-2-9-26-58)70-53-67(46-43-62(70)55-84)85(63-29-12-4-13-30-63)64-31-14-5-15-32-64/h2-53H,1H3/i1D3
• InChIKey: ISTKTNOIKIINJN-FIBGUPNXSA-N
• XLogP: 19.43
• TPSA: 60.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.20
LogP ≤ 5	19.43
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 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile?

The IUPAC name of 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile (CID 169027335) is 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile.

What is the SMILES notation for 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile?

The canonical SMILES for 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile is [2H]C([2H])([2H])c1cc(C#N)cc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cccc4c2B3c2ccc(-c3cc(N(c5ccccc5)c5ccccc5)ccc3C#N)cc2N4c2ccccc2-c2ccccc2)c1N(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile?

The InChIKey is ISTKTNOIKIINJN-FIBGUPNXSA-N. The full InChI is InChI=1S/C81H55BN6/c1-56-49-57(54-83)50-71(81(56)86(65-33-16-6-17-34-65)66-35-18-7-19-36-66)61-45-48-73-79(52-61)88(75-40-23-21-38-69(75)59-27-10-3-11-28-59)77-42-24-41-76-80(77)82(73)72-47-44-60(51-78(72)87(76)74-39-22-20-37-68(74)58-25-8-2-9-26-58)70-53-67(46-43-62(70)55-84)85(63-29-12-4-13-30-63)64-31-14-5-15-32-64/h2-53H,1H3/i1D3.

What are the key properties of 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile?

3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile has a molecular weight of 1126.20 g/mol, XLogP of 19.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[17-[2-cyano-5-(N-phenylanilino)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-nonaen-5-yl]-4-(N-phenylanilino)-5-(trideuteriomethyl)benzonitrile is sourced from PubChem (CID 169027335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).