27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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

C65H33BN4 — CID 170670475

About 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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-(9,9'-spirobi[fluorene]-4'-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 170670475) has the molecular formula C65H33BN4 and a molecular weight of 880.82 g/mol. Its IUPAC name is 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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-(9,9'-spirobi[fluorene]-4'-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: 170670475
• Molecular Formula: C65H33BN4
• Molecular Weight: 880.82 g/mol
• Exact Mass: 880.28
• IUPAC Name: 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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(-c2cccc4c2-c2ccccc2C42c4ccccc4-c4ccccc42)cc2c1B3c1cc3ccccc3c3c4cc(C#N)ccc4n-2c13
• InChI: InChI=1S/C65H33BN4/c1-68-40-26-28-56-48(34-40)61-42-16-5-3-14-38(42)31-54-64(61)70(56)58-33-39(32-57-62(58)66(54)53-30-37-13-2-4-15-41(37)60-47-29-36(35-67)25-27-55(47)69(57)63(53)60)43-20-12-24-52-59(43)46-19-8-11-23-51(46)65(52)49-21-9-6-17-44(49)45-18-7-10-22-50(45)65/h2-34H
• InChIKey: HTUSHDNNXXLCKU-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.82
LogP ≤ 5	13.76
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 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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-(9,9'-spirobi[fluorene]-4'-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 170670475) is 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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-(9,9'-spirobi[fluorene]-4'-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-(9,9'-spirobi[fluorene]-4'-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(-c2cccc4c2-c2ccccc2C42c4ccccc4-c4ccccc42)cc2c1B3c1cc3ccccc3c3c4cc(C#N)ccc4n-2c13.

What is the InChIKey of 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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 HTUSHDNNXXLCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H33BN4/c1-68-40-26-28-56-48(34-40)61-42-16-5-3-14-38(42)31-54-64(61)70(56)58-33-39(32-57-62(58)66(54)53-30-37-13-2-4-15-41(37)60-47-29-36(35-67)25-27-55(47)69(57)63(53)60)43-20-12-24-52-59(43)46-19-8-11-23-51(46)65(52)49-21-9-6-17-44(49)45-18-7-10-22-50(45)65/h2-34H.

What are the key properties of 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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-(9,9'-spirobi[fluorene]-4'-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 880.82 g/mol, XLogP of 13.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-isocyano-20-(9,9'-spirobi[fluorene]-4'-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 170670475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).