5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile

C57H33BN6 — CID 170669862

About 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile

5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile (PubChem CID 170669862) has the molecular formula C57H33BN6 and a molecular weight of 812.75 g/mol. Its IUPAC name is 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 170669862
• Molecular Formula: C57H33BN6
• Molecular Weight: 812.75 g/mol
• Exact Mass: 812.29
• IUPAC Name: 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C#N)cc(C#N)c4)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc2c43)c1
• InChI: InChI=1S/C57H33BN6/c1-57(2)48-15-9-8-14-46(48)47-17-16-41(23-49(47)57)42-28-54-56-55(29-42)64(45-22-36(33-61)19-43(30-45)62-3)53-27-40-13-7-5-11-38(40)25-51(53)58(56)50-24-37-10-4-6-12-39(37)26-52(50)63(54)44-20-34(31-59)18-35(21-44)32-60/h4-30H,1-2H3
• InChIKey: XOWOXIBPAKUECG-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 82.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.75
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile (CID 170669862) is 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C#N)cc(C#N)c4)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc2c43)c1.

What is the InChIKey of 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

The InChIKey is XOWOXIBPAKUECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33BN6/c1-57(2)48-15-9-8-14-46(48)47-17-16-41(23-49(47)57)42-28-54-56-55(29-42)64(45-22-36(33-61)19-43(30-45)62-3)53-27-40-13-7-5-11-38(40)25-51(53)58(56)50-24-37-10-4-6-12-39(37)26-52(50)63(54)44-20-34(31-59)18-35(21-44)32-60/h4-30H,1-2H3.

What are the key properties of 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile?

5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile has a molecular weight of 812.75 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[18-(3-cyano-5-isocyanophenyl)-15-(9,9-dimethylfluoren-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170669862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).