2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile

C46H28N4 — CID 163652747

IUPAC2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile
SMILESN#CC1=C2C=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)C(C#N)=C2C=C1c1ccc(Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C46H28N4/c47-28-42-38(31-18-22-33(23-19-31)49-44-15-7-4-12-35(44)30-10-2-1-3-11-30)26-40-41(42)27-39(43(40)29-48)32-20-24-34(25-21-32)50-45-16-8-5-13-36(45)37-14-6-9-17-46(37)50/h1-27,49H
InChIKeyDRGYVBUJVFGRNN-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.33
Rot. Bonds6

About 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile

2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile (PubChem CID 163652747) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile
PubChem CID163652747
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile
SMILESN#CC1=C2C=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)C(C#N)=C2C=C1c1ccc(Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C46H28N4/c47-28-42-38(31-18-22-33(23-19-31)49-44-15-7-4-12-35(44)30-10-2-1-3-11-30)26-40-41(42)27-39(43(40)29-48)32-20-24-34(25-21-32)50-45-16-8-5-13-36(45)37-14-6-9-17-46(37)50/h1-27,49H
InChIKeyDRGYVBUJVFGRNN-UHFFFAOYSA-N
XLogP11.33
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-4-phenylaniline
CID 134380568
2-phenyl-4-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)aniline
CID 118907856
2-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 121360373
N-(3-carbazol-9-ylphenyl)-2-phenylaniline
CID 70950994
4-carbazol-9-yl-N,2-diphenylaniline
CID 121360313
N-[4-[4-(4-carbazol-9-ylphenyl)-2,5-dimethylphenyl]phenyl]-2-(2-methylphenyl)aniline
CID 118033701
N-(4-carbazol-9-ylphenyl)-4-(8-phenylnaphthalen-1-yl)aniline
CID 169285498
5-carbazol-9-yl-2-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)aniline
CID 163631547
9-(4-methylphenyl)-N,3-diphenylcarbazol-2-amine
CID 129125677
N-(3,5-diphenylphenyl)-2-phenyl-4-[9-(4-phenylphenyl)carbazol-2-yl]aniline
CID 163918921
9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041264
N-[4-(4-carbazol-9-ylphenyl)phenyl]-2-(2-propylphenyl)aniline
CID 166895085

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile (CID 163652747) is 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile is N#CC1=C2C=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)C(C#N)=C2C=C1c1ccc(Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile?
The InChIKey is DRGYVBUJVFGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c47-28-42-38(31-18-22-33(23-19-31)49-44-15-7-4-12-35(44)30-10-2-1-3-11-30)26-40-41(42)27-39(43(40)29-48)32-20-24-34(25-21-32)50-45-16-8-5-13-36(45)37-14-6-9-17-46(37)50/h1-27,49H.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile?
2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile has a molecular weight of 636.76 g/mol, XLogP of 11.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-5-[4-(2-phenylanilino)phenyl]pentalene-1,4-dicarbonitrile is sourced from PubChem (CID 163652747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).