24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile

C68H40BN5 — CID 162774060

About 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile

24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile (PubChem CID 162774060) has the molecular formula C68H40BN5 and a molecular weight of 937.92 g/mol. Its IUPAC name is 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile.

Molecular Properties

• Compound Name: 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile
• PubChem CID: 162774060
• Molecular Formula: C68H40BN5
• Molecular Weight: 937.92 g/mol
• Exact Mass: 937.34
• IUPAC Name: 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc(-c5ccccc5)cc4)ccc32)c(C#N)c2c3c1-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C68H40BN5/c1-71-64-67(56(42-70)66-63-68(64)74-59-26-13-11-22-52(59)53-23-15-25-58(65(53)74)69(63)57-24-12-14-27-62(57)72(66)51-20-9-4-10-21-51)73-60-38-36-49(47-32-28-45(29-33-47)43-16-5-2-6-17-43)40-54(60)55-41-50(37-39-61(55)73)48-34-30-46(31-35-48)44-18-7-3-8-19-44/h2-41H
• InChIKey: SGWOGAHOAJLFJR-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 41.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.92
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile?

The IUPAC name of 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile (CID 162774060) is 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile.

What is the SMILES notation for 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile?

The canonical SMILES for 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile is [C-]#[N+]c1c(-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc(-c5ccccc5)cc4)ccc32)c(C#N)c2c3c1-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile?

The InChIKey is SGWOGAHOAJLFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40BN5/c1-71-64-67(56(42-70)66-63-68(64)74-59-26-13-11-22-52(59)53-23-15-25-58(65(53)74)69(63)57-24-12-14-27-62(57)72(66)51-20-9-4-10-21-51)73-60-38-36-49(47-32-28-45(29-33-47)43-16-5-2-6-17-43)40-54(60)55-41-50(37-39-61(55)73)48-34-30-46(31-35-48)44-18-7-3-8-19-44/h2-41H.

What are the key properties of 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile?

24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile has a molecular weight of 937.92 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-25-isocyano-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene-23-carbonitrile is sourced from PubChem (CID 162774060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).