5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C50H31N5 — CID 122418356

IUPAC5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc32)c1
InChIInChI=1S/C50H31N5/c51-32-34-27-35(33-52)29-41(28-34)55-48-26-24-40(53(37-13-4-1-5-14-37)38-15-6-2-7-16-38)31-45(48)50-42(20-12-22-49(50)55)36-23-25-47-44(30-36)43-19-10-11-21-46(43)54(47)39-17-8-3-9-18-39/h1-31H
InChIKeyJYWIGLRFLKLDRQ-UHFFFAOYSA-N
MW701.83 g/mol
LogP12.76
Rot. Bonds6

About 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 122418356) has the molecular formula C50H31N5 and a molecular weight of 701.83 g/mol. Its IUPAC name is 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
PubChem CID122418356
Molecular FormulaC50H31N5
Molecular Weight701.83 g/mol
Exact Mass701.26
IUPAC Name5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc32)c1
InChIInChI=1S/C50H31N5/c51-32-34-27-35(33-52)29-41(28-34)55-48-26-24-40(53(37-13-4-1-5-14-37)38-15-6-2-7-16-38)31-45(48)50-42(20-12-22-49(50)55)36-23-25-47-44(30-36)43-19-10-11-21-46(43)54(47)39-17-8-3-9-18-39/h1-31H
InChIKeyJYWIGLRFLKLDRQ-UHFFFAOYSA-N
XLogP12.76
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(6,9-diphenylcarbazol-2-yl)-3-phenylcarbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418251
N-(3-carbazol-9-ylphenyl)-5,9-diphenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 169010115
N-(6,9-diphenylcarbazol-3-yl)-5,9-diphenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 169010447
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
5,9-diphenyl-N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)carbazol-3-amine
CID 169009943
5,9-diphenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine
CID 169009894
1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)-3-N-[3-(N-[4-(2-phenylphenyl)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 177275922
5,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(2-phenylphenyl)carbazol-3-amine
CID 169009793
4-methyl-N-[4-[3-[9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-N-(4-methylphenyl)aniline
CID 142724935
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 90336200
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-yl)phenyl]benzene-1,3-diamine
CID 177275916
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338

Frequently Asked Questions

What is the IUPAC name of 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 122418356) is 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc32)c1.
What is the InChIKey of 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The InChIKey is JYWIGLRFLKLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5/c51-32-34-27-35(33-52)29-41(28-34)55-48-26-24-40(53(37-13-4-1-5-14-37)38-15-6-2-7-16-38)31-45(48)50-42(20-12-22-49(50)55)36-23-25-47-44(30-36)43-19-10-11-21-46(43)54(47)39-17-8-3-9-18-39/h1-31H.
What are the key properties of 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?
5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 701.83 g/mol, XLogP of 12.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122418356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).