20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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

C55H31BN4 — CID 170670311

About 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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

20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 170670311) has the molecular formula C55H31BN4 and a molecular weight of 758.69 g/mol. Its IUPAC name is 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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: 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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: 170670311
• Molecular Formula: C55H31BN4
• Molecular Weight: 758.69 g/mol
• Exact Mass: 758.26
• IUPAC Name: 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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(-c2ccc4c(c2)C(C)(C)c2ccccc2-4)cc2c1B3c1cc3ccccc3c3c4cc(C#N)ccc4n-2c13
• InChI: InChI=1S/C55H31BN4/c1-55(2)42-15-9-8-14-38(42)39-19-17-31(23-43(39)55)34-26-48-52-49(27-34)60-47-21-18-35(58-3)28-41(47)51-37-13-7-5-11-33(37)25-45(54(51)60)56(52)44-24-32-10-4-6-12-36(32)50-40-22-30(29-57)16-20-46(40)59(48)53(44)50/h4-28H,1-2H3
• InChIKey: PWSGKOODSZRGMI-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.69
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 170670311) is 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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(-c2ccc4c(c2)C(C)(C)c2ccccc2-4)cc2c1B3c1cc3ccccc3c3c4cc(C#N)ccc4n-2c13.

What is the InChIKey of 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 PWSGKOODSZRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31BN4/c1-55(2)42-15-9-8-14-38(42)39-19-17-31(23-43(39)55)34-26-48-52-49(27-34)60-47-21-18-35(58-3)28-41(47)51-37-13-7-5-11-33(37)25-45(54(51)60)56(52)44-24-32-10-4-6-12-36(32)50-40-22-30(29-57)16-20-46(40)59(48)53(44)50/h4-28H,1-2H3.

What are the key properties of 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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?

20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 758.69 g/mol, XLogP of 11.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(9,9-dimethylfluoren-2-yl)-27-isocyano-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 170670311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).