9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile

C38H17BN6 — CID 168759453

IUPAC9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c2c(c1)c1cc(C#N)cc(C#N)c1n2B1c2ccccc2-n2c3ccccc3c3c4ccccc4cc1c32
InChIInChI=1S/C38H17BN6/c1-43-26-16-25(21-42)37-30(18-26)29-15-22(19-40)14-24(20-41)36(29)45(37)39-31-11-5-7-13-34(31)44-33-12-6-4-10-28(33)35-27-9-3-2-8-23(27)17-32(39)38(35)44/h2-18H
InChIKeyJRMHTTWCFIXGBE-UHFFFAOYSA-N
MW568.41 g/mol
LogP7.18
Rot. Bonds1

About 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile

9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile (PubChem CID 168759453) has the molecular formula C38H17BN6 and a molecular weight of 568.41 g/mol. Its IUPAC name is 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile.

Molecular Properties

Compound Name9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile
PubChem CID168759453
Molecular FormulaC38H17BN6
Molecular Weight568.41 g/mol
Exact Mass568.16
IUPAC Name9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c2c(c1)c1cc(C#N)cc(C#N)c1n2B1c2ccccc2-n2c3ccccc3c3c4ccccc4cc1c32
InChIInChI=1S/C38H17BN6/c1-43-26-16-25(21-42)37-30(18-26)29-15-22(19-40)14-24(20-41)36(29)45(37)39-31-11-5-7-13-34(31)44-33-12-6-4-10-28(33)35-27-9-3-2-8-23(27)17-32(39)38(35)44/h2-18H
InChIKeyJRMHTTWCFIXGBE-UHFFFAOYSA-N
XLogP7.18
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.41
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile with MolForge

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Related Compounds

6-isocyano-9-(4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,3,8-tricarbonitrile
CID 168759635
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
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
9-[5,10-di(carbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
CID 156881592
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
4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 168759515
9-(4-isocyanophenyl)carbazole-4-carbonitrile
CID 164818731
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604403
4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140720965
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735

Frequently Asked Questions

What is the IUPAC name of 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile?
The IUPAC name of 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile (CID 168759453) is 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile.
What is the SMILES notation for 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile?
The canonical SMILES for 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile is [C-]#[N+]c1cc(C#N)c2c(c1)c1cc(C#N)cc(C#N)c1n2B1c2ccccc2-n2c3ccccc3c3c4ccccc4cc1c32.
What is the InChIKey of 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile?
The InChIKey is JRMHTTWCFIXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H17BN6/c1-43-26-16-25(21-42)37-30(18-26)29-15-22(19-40)14-24(20-41)36(29)45(37)39-31-11-5-7-13-34(31)44-33-12-6-4-10-28(33)35-27-9-3-2-8-23(27)17-32(39)38(35)44/h2-18H.
What are the key properties of 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile?
9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile has a molecular weight of 568.41 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile is sourced from PubChem (CID 168759453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).