4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile

C46H33N3O — CID 126681162

IUPAC4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
SMILESCC1(C)c2ccccc2Oc2cc(N(c3ccc(C#N)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc21
InChIInChI=1S/C46H33N3O/c1-46(2)40-13-7-9-15-44(40)50-45-29-37(25-26-41(45)46)48(35-21-16-31(30-47)17-22-35)36-23-18-32(19-24-36)33-20-27-43-39(28-33)38-12-6-8-14-42(38)49(43)34-10-4-3-5-11-34/h3-29H,1-2H3
InChIKeyWVBVOURPHBDEOK-UHFFFAOYSA-N
MW643.79 g/mol
LogP12.22
Rot. Bonds5

About 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile

4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile (PubChem CID 126681162) has the molecular formula C46H33N3O and a molecular weight of 643.79 g/mol. Its IUPAC name is 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
PubChem CID126681162
Molecular FormulaC46H33N3O
Molecular Weight643.79 g/mol
Exact Mass643.26
IUPAC Name4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
SMILESCC1(C)c2ccccc2Oc2cc(N(c3ccc(C#N)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc21
InChIInChI=1S/C46H33N3O/c1-46(2)40-13-7-9-15-44(40)50-45-29-37(25-26-41(45)46)48(35-21-16-31(30-47)17-22-35)36-23-18-32(19-24-36)33-20-27-43-39(28-33)38-12-6-8-14-42(38)49(43)34-10-4-3-5-11-34/h3-29H,1-2H3
InChIKeyWVBVOURPHBDEOK-UHFFFAOYSA-N
XLogP12.22
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(9,9-dimethylxanthen-3-yl)-9-phenylcarbazole-3-carbonitrile
CID 121296752
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
4-[N-[6-(4-cyano-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]anilino)-9-phenylcarbazol-3-yl]-4-(9,9-dimethylfluoren-2-yl)anilino]benzonitrile
CID 59344006
4-[4-[N-dibenzofuran-3-yl-4-(9-phenylcarbazol-3-yl)anilino]phenyl]benzonitrile
CID 118314835
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
N-(9,9-dimethylxanthen-3-yl)-N,7-diphenylbenzo[c]carbazol-10-amine
CID 126681140
3-[3-(9,9-dimethylxanthen-2-yl)phenyl]-9-phenylcarbazole
CID 177126786
6-(9,9-dimethylxanthen-3-yl)-9-pyridin-3-ylcarbazole-3-carbonitrile
CID 121296753
6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile
CID 121297434
3-(9,9-dimethyl-7-phenylxanthen-2-yl)-9-phenylcarbazole
CID 70935948
N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 87412305
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile;(9,9-dimethylfluoren-2-yl)-phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphane;9,9-dimethyl-N-naphthalen-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 158194444

Frequently Asked Questions

What is the IUPAC name of 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile?
The IUPAC name of 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile (CID 126681162) is 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile?
The canonical SMILES for 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile is CC1(C)c2ccccc2Oc2cc(N(c3ccc(C#N)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)ccc21.
What is the InChIKey of 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile?
The InChIKey is WVBVOURPHBDEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3O/c1-46(2)40-13-7-9-15-44(40)50-45-29-37(25-26-41(45)46)48(35-21-16-31(30-47)17-22-35)36-23-18-32(19-24-36)33-20-27-43-39(28-33)38-12-6-8-14-42(38)49(43)34-10-4-3-5-11-34/h3-29H,1-2H3.
What are the key properties of 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile?
4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile has a molecular weight of 643.79 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(9,9-dimethylxanthen-3-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile is sourced from PubChem (CID 126681162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).