4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile

C53H38N4O2 — CID 140745886

IUPAC4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c2c(c1-n1c3ccccc3c3ccc4c5ccccc5oc4c31)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C53H38N4O2/c1-51(2)42-43(52(3,4)53(51,5)6)48(57-39-21-13-9-17-30(39)34-25-27-36-32-19-11-15-23-41(32)59-50(36)47(34)57)44(55-7)37(28-54)45(42)56-38-20-12-8-16-29(38)33-24-26-35-31-18-10-14-22-40(31)58-49(35)46(33)56/h8-27H,1-6H3
InChIKeyHWCMCILFQOVFLV-UHFFFAOYSA-N
MW762.91 g/mol
LogP14.70
Rot. Bonds2

About 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile

4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile (PubChem CID 140745886) has the molecular formula C53H38N4O2 and a molecular weight of 762.91 g/mol. Its IUPAC name is 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile.

Molecular Properties

Compound Name4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile
PubChem CID140745886
Molecular FormulaC53H38N4O2
Molecular Weight762.91 g/mol
Exact Mass762.30
IUPAC Name4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c2c(c1-n1c3ccccc3c3ccc4c5ccccc5oc4c31)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C53H38N4O2/c1-51(2)42-43(52(3,4)53(51,5)6)48(57-39-21-13-9-17-30(39)34-25-27-36-32-19-11-15-23-41(32)59-50(36)47(34)57)44(55-7)37(28-54)45(42)56-38-20-12-8-16-29(38)33-24-26-35-31-18-10-14-22-40(31)58-49(35)46(33)56/h8-27H,1-6H3
InChIKeyHWCMCILFQOVFLV-UHFFFAOYSA-N
XLogP14.70
TPSA64.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
CID 140794021
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
CID 139550395
2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 156680466
1,1,2,2,3,3-hexamethyl-4,7-bis(11-phenylindolo[2,3-a]carbazol-12-yl)indene-5,6-dicarbonitrile
CID 122609988
4-(12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 172519280
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
4-(12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-2-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile
CID 172519065
5-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-4,6-diphenylbenzonitrile
CID 172519626
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile
CID 140794068

Frequently Asked Questions

What is the IUPAC name of 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile?
The IUPAC name of 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile (CID 140745886) is 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile.
What is the SMILES notation for 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile?
The canonical SMILES for 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c2c(c1-n1c3ccccc3c3ccc4c5ccccc5oc4c31)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile?
The InChIKey is HWCMCILFQOVFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N4O2/c1-51(2)42-43(52(3,4)53(51,5)6)48(57-39-21-13-9-17-30(39)34-25-27-36-32-19-11-15-23-41(32)59-50(36)47(34)57)44(55-7)37(28-54)45(42)56-38-20-12-8-16-29(38)33-24-26-35-31-18-10-14-22-40(31)58-49(35)46(33)56/h8-27H,1-6H3.
What are the key properties of 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile?
4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile has a molecular weight of 762.91 g/mol, XLogP of 14.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile is sourced from PubChem (CID 140745886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).