27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile

C58H30BN5 — CID 170669870

About 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile

27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile (PubChem CID 170669870) has the molecular formula C58H30BN5 and a molecular weight of 807.73 g/mol. Its IUPAC name is 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile.

Molecular Properties

• Compound Name: 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile
• PubChem CID: 170669870
• Molecular Formula: C58H30BN5
• Molecular Weight: 807.73 g/mol
• Exact Mass: 807.26
• IUPAC Name: 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1c3ccccc3cc3c1n2-c1cc(-c2ccc4c5ccccc5n(-c5ccccc5)c4c2)cc2c1B3c1cc3ccccc3c3c4cc(C#N)ccc4n-2c13
• InChI: InChI=1S/C58H30BN5/c1-61-38-21-24-50-45(31-38)55-41-16-8-6-12-36(41)27-47-58(55)64(50)53-30-37(34-20-22-43-42-17-9-10-18-48(42)62(51(43)28-34)39-13-3-2-4-14-39)29-52-56(53)59(47)46-26-35-11-5-7-15-40(35)54-44-25-33(32-60)19-23-49(44)63(52)57(46)54/h2-31H
• InChIKey: HCRGNDYEDIGIHG-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.73
LogP ≤ 5	12.52
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 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile?

The IUPAC name of 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile (CID 170669870) is 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile.

What is the SMILES notation for 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile?

The canonical SMILES for 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1c3ccccc3cc3c1n2-c1cc(-c2ccc4c5ccccc5n(-c5ccccc5)c4c2)cc2c1B3c1cc3ccccc3c3c4cc(C#N)ccc4n-2c13.

What is the InChIKey of 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile?

The InChIKey is HCRGNDYEDIGIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30BN5/c1-61-38-21-24-50-45(31-38)55-41-16-8-6-12-36(41)27-47-58(55)64(50)53-30-37(34-20-22-43-42-17-9-10-18-48(42)62(51(43)28-34)39-13-3-2-4-14-39)29-52-56(53)59(47)46-26-35-11-5-7-15-40(35)54-44-25-33(32-60)19-23-49(44)63(52)57(46)54/h2-31H.

What are the key properties of 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile?

27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile has a molecular weight of 807.73 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile is sourced from PubChem (CID 170669870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).