4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile

C83H57BN6 — CID 174100818

About 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile

4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile (PubChem CID 174100818) has the molecular formula C83H57BN6 and a molecular weight of 1149.22 g/mol. Its IUPAC name is 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile
• PubChem CID: 174100818
• Molecular Formula: C83H57BN6
• Molecular Weight: 1149.22 g/mol
• Exact Mass: 1148.47
• IUPAC Name: 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2c(-c3ccc4c(c3)N(c3ccccc3-c3ccccc3)c3cccc5c3B4c3ccc(-c4cc(C#N)ccc4N(c4ccccc4)c4ccccc4)cc3N5c3ccccc3-c3ccccc3)cc(C#N)cc21
• InChI: InChI=1S/C83H57BN6/c1-83(2)69-37-20-23-40-76(69)88(64-33-16-7-17-34-64)82-68(50-57(55-86)51-70(82)83)61-45-47-72-80(53-61)90(74-39-22-19-36-66(74)59-27-10-4-11-28-59)78-42-24-41-77-81(78)84(72)71-46-44-60(52-79(71)89(77)73-38-21-18-35-65(73)58-25-8-3-9-26-58)67-49-56(54-85)43-48-75(67)87(62-29-12-5-13-30-62)63-31-14-6-15-32-63/h3-53H,1-2H3
• InChIKey: YJOGAXOAEYDGME-UHFFFAOYSA-N
• XLogP: 19.76
• TPSA: 60.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.22
LogP ≤ 5	19.76
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 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?

The IUPAC name of 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile (CID 174100818) is 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile.

What is the SMILES notation for 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?

The canonical SMILES for 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile is CC1(C)c2ccccc2N(c2ccccc2)c2c(-c3ccc4c(c3)N(c3ccccc3-c3ccccc3)c3cccc5c3B4c3ccc(-c4cc(C#N)ccc4N(c4ccccc4)c4ccccc4)cc3N5c3ccccc3-c3ccccc3)cc(C#N)cc21.

What is the InChIKey of 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?

The InChIKey is YJOGAXOAEYDGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H57BN6/c1-83(2)69-37-20-23-40-76(69)88(64-33-16-7-17-34-64)82-68(50-57(55-86)51-70(82)83)61-45-47-72-80(53-61)90(74-39-22-19-36-66(74)59-27-10-4-11-28-59)78-42-24-41-77-81(78)84(72)71-46-44-60(52-79(71)89(77)73-38-21-18-35-65(73)58-25-8-3-9-26-58)67-49-56(54-85)43-48-75(67)87(62-29-12-5-13-30-62)63-31-14-6-15-32-63/h3-53H,1-2H3.

What are the key properties of 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?

4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile has a molecular weight of 1149.22 g/mol, XLogP of 19.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[17-[5-cyano-2-(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]-9,9-dimethyl-10-phenylacridine-2-carbonitrile is sourced from PubChem (CID 174100818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).