4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile

C36H20N4 — CID 153462231

IUPAC4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2cc3ccccc3cc21
InChIInChI=1S/C36H20N4/c1-38-30-19-25(22-37)34(39-31-15-7-4-12-26(31)27-13-5-8-16-32(27)39)21-36(30)40-33-17-9-6-14-28(33)29-18-23-10-2-3-11-24(23)20-35(29)40/h2-21H
InChIKeySYHDSJUIGZMESD-UHFFFAOYSA-N
MW508.58 g/mol
LogP9.46
Rot. Bonds2

About 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile

4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile (PubChem CID 153462231) has the molecular formula C36H20N4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile.

Molecular Properties

Compound Name4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
PubChem CID153462231
Molecular FormulaC36H20N4
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2cc3ccccc3cc21
InChIInChI=1S/C36H20N4/c1-38-30-19-25(22-37)34(39-31-15-7-4-12-26(31)27-13-5-8-16-32(27)39)21-36(30)40-33-17-9-6-14-28(33)29-18-23-10-2-3-11-24(23)20-35(29)40/h2-21H
InChIKeySYHDSJUIGZMESD-UHFFFAOYSA-N
XLogP9.46
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
CID 153462138
4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 153462299
4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile
CID 153462703
4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 153462165
2-carbazol-9-yl-5-(15,15-dimethyl-19-phenyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-11-yl)-4-isocyanobenzonitrile
CID 153461865
2,5-bis(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-isocyanobenzonitrile
CID 153462171
4-benzo[b]carbazol-5-yl-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121329133
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
2,5-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-isocyanobenzonitrile
CID 123455074

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile?
The IUPAC name of 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile (CID 153462231) is 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile.
What is the SMILES notation for 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile?
The canonical SMILES for 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2cc3ccccc3cc21.
What is the InChIKey of 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile?
The InChIKey is SYHDSJUIGZMESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4/c1-38-30-19-25(22-37)34(39-31-15-7-4-12-26(31)27-13-5-8-16-32(27)39)21-36(30)40-33-17-9-6-14-28(33)29-18-23-10-2-3-11-24(23)20-35(29)40/h2-21H.
What are the key properties of 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile?
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile has a molecular weight of 508.58 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile is sourced from PubChem (CID 153462231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).