2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile

C72H52N8 — CID 139204592

IUPAC2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
SMILESCCn1c2ccccc2c2cc(-c3cc(C#N)c(-c4ccc5c(c4)c4ccccc4n5CC)cc3C#N)ccc21.CCn1c2ccccc2c2cc(-c3cc(C#N)c(-c4ccc5c(c4)c4ccccc4n5CC)cc3C#N)ccc21
InChIInChI=1S/2C36H26N4/c2*1-3-39-33-11-7-5-9-27(33)31-17-23(13-15-35(31)39)29-19-26(22-38)30(20-25(29)21-37)24-14-16-36-32(18-24)28-10-6-8-12-34(28)40(36)4-2/h2*5-20H,3-4H2,1-2H3
InChIKeyAINSKSKIVLTSOL-UHFFFAOYSA-N
MW1029.26 g/mol
LogP18.04
Rot. Bonds8

About 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile

2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile (PubChem CID 139204592) has the molecular formula C72H52N8 and a molecular weight of 1029.26 g/mol. Its IUPAC name is 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
PubChem CID139204592
Molecular FormulaC72H52N8
Molecular Weight1029.26 g/mol
Exact Mass1028.43
IUPAC Name2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
SMILESCCn1c2ccccc2c2cc(-c3cc(C#N)c(-c4ccc5c(c4)c4ccccc4n5CC)cc3C#N)ccc21.CCn1c2ccccc2c2cc(-c3cc(C#N)c(-c4ccc5c(c4)c4ccccc4n5CC)cc3C#N)ccc21
InChIInChI=1S/2C36H26N4/c2*1-3-39-33-11-7-5-9-27(33)31-17-23(13-15-35(31)39)29-19-26(22-38)30(20-25(29)21-37)24-14-16-36-32(18-24)28-10-6-8-12-34(28)40(36)4-2/h2*5-20H,3-4H2,1-2H3
InChIKeyAINSKSKIVLTSOL-UHFFFAOYSA-N
XLogP18.04
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.26
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,3,5,6-tetrakis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 118404976
9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole-2-carbonitrile
CID 134597736
9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole
CID 155333067
3-[3,5-bis(9-ethylcarbazol-3-yl)phenyl]-9-ethyl-1-[9-ethyl-6-[3-[3-[3-(9-ethylcarbazol-3-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 163418065
9-ethyl-2-[7-(9-ethylcarbazol-2-yl)triphenylen-2-yl]carbazole
CID 141303114
9-ethyl-3-(9-ethylcarbazol-3-yl)-4-nitrocarbazole
CID 139069281
4-(9-ethylcarbazol-3-yl)-1-methylpyrazol-5-amine
CID 117469258
5,12-diethyl-2,9-dinaphthalen-1-ylquinolino[2,3-b]acridine-7,14-dione
CID 138622571
3-(9H-carbazol-9-ium-3-yl)-9-ethylcarbazole
CID 163643695
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
(Z)-3-(2-cyano-9-ethylcarbazol-3-yl)prop-2-enoic acid
CID 175282763
9-ethyl-3-[8-[3-[8-(9-ethylcarbazol-3-yl)dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]carbazole
CID 58038560

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile (CID 139204592) is 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile is CCn1c2ccccc2c2cc(-c3cc(C#N)c(-c4ccc5c(c4)c4ccccc4n5CC)cc3C#N)ccc21.CCn1c2ccccc2c2cc(-c3cc(C#N)c(-c4ccc5c(c4)c4ccccc4n5CC)cc3C#N)ccc21.
What is the InChIKey of 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
The InChIKey is AINSKSKIVLTSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H26N4/c2*1-3-39-33-11-7-5-9-27(33)31-17-23(13-15-35(31)39)29-19-26(22-38)30(20-25(29)21-37)24-14-16-36-32(18-24)28-10-6-8-12-34(28)40(36)4-2/h2*5-20H,3-4H2,1-2H3.
What are the key properties of 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile?
2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1029.26 g/mol, XLogP of 18.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 139204592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).