4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C58H35N5O — CID 146562137

IUPAC4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C58H35N5O/c1-34-23-26-51-42(29-34)43-30-35(2)24-27-52(43)61(51)56-45(32-59)57(62-47-18-8-3-13-37(47)38-14-4-9-19-48(38)62)55(36-25-28-54-44(31-36)41-17-7-12-22-53(41)64-54)58(46(56)33-60)63-49-20-10-5-15-39(49)40-16-6-11-21-50(40)63/h3-31H,1-2H3
InChIKeyUCLDBIWDAWCUPQ-UHFFFAOYSA-N
MW817.95 g/mol
LogP14.90
Rot. Bonds4

About 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile

4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 146562137) has the molecular formula C58H35N5O and a molecular weight of 817.95 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID146562137
Molecular FormulaC58H35N5O
Molecular Weight817.95 g/mol
Exact Mass817.28
IUPAC Name4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C58H35N5O/c1-34-23-26-51-42(29-34)43-30-35(2)24-27-52(43)61(51)56-45(32-59)57(62-47-18-8-3-13-37(47)38-14-4-9-19-48(38)62)55(36-25-28-54-44(31-36)41-17-7-12-22-53(41)64-54)58(46(56)33-60)63-49-20-10-5-15-39(49)40-16-6-11-21-50(40)63/h3-31H,1-2H3
InChIKeyUCLDBIWDAWCUPQ-UHFFFAOYSA-N
XLogP14.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[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-12-yl)benzene-1,3-dicarbonitrile
CID 146562135
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
CID 156680222
16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile
CID 162774115
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
CID 156680402
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 146562137) is 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c1C#N.
What is the InChIKey of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is UCLDBIWDAWCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5O/c1-34-23-26-51-42(29-34)43-30-35(2)24-27-52(43)61(51)56-45(32-59)57(62-47-18-8-3-13-37(47)38-14-4-9-19-48(38)62)55(36-25-28-54-44(31-36)41-17-7-12-22-53(41)64-54)58(46(56)33-60)63-49-20-10-5-15-39(49)40-16-6-11-21-50(40)63/h3-31H,1-2H3.
What are the key properties of 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 817.95 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).