2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile

C44H26N4O — CID 166027921

IUPAC2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C44H26N4O/c1-46-38-26-21-31(28-45)43(48-39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)44(38)47(32-22-19-30(20-23-32)29-11-3-2-4-12-29)33-24-25-37-36-15-7-10-18-41(36)49-42(37)27-33/h2-27H
InChIKeyYGVCYJWSRRUKPN-UHFFFAOYSA-N
MW626.72 g/mol
LogP12.24
Rot. Bonds5

About 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile

2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile (PubChem CID 166027921) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
PubChem CID166027921
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C44H26N4O/c1-46-38-26-21-31(28-45)43(48-39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)44(38)47(32-22-19-30(20-23-32)29-11-3-2-4-12-29)33-24-25-37-36-15-7-10-18-41(36)49-42(37)27-33/h2-27H
InChIKeyYGVCYJWSRRUKPN-UHFFFAOYSA-N
XLogP12.24
TPSA49.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)benzene-1,4-dicarbonitrile
CID 167175654
N-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 131972152
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317
4-[4-[N-dibenzofuran-3-yl-4-(9-phenylcarbazol-3-yl)anilino]phenyl]benzonitrile
CID 118314835
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161469744
5-(4-carbazol-9-yl-N-dibenzofuran-3-ylanilino)-3-(3-phenylcarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 166027932
N-dibenzofuran-3-yl-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine
CID 168814816
3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
CID 167381379
2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461927
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
4-[N-dibenzofuran-3-yl-4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]anilino]benzonitrile
CID 71126867
4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-isocyanophenyl]benzonitrile
CID 140794065

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile (CID 166027921) is 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?
The InChIKey is YGVCYJWSRRUKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-46-38-26-21-31(28-45)43(48-39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)44(38)47(32-22-19-30(20-23-32)29-11-3-2-4-12-29)33-24-25-37-36-15-7-10-18-41(36)49-42(37)27-33/h2-27H.
What are the key properties of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?
2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile has a molecular weight of 626.72 g/mol, XLogP of 12.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile is sourced from PubChem (CID 166027921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).