3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile

C40H23N5S — CID 169061499

IUPAC3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4ccc(C#N)cc4)cc3)c3ccc(-c4nc5ccccc5s4)cc3)cc2)c1
InChIInChI=1S/C40H23N5S/c1-43-34-23-28(26-42)22-33(24-34)31-12-18-36(19-13-31)45(35-16-10-30(11-17-35)29-8-6-27(25-41)7-9-29)37-20-14-32(15-21-37)40-44-38-4-2-3-5-39(38)46-40/h2-24H
InChIKeyANROSAXJUYQCNB-UHFFFAOYSA-N
MW605.73 g/mol
LogP11.06
Rot. Bonds6

About 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile

3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile (PubChem CID 169061499) has the molecular formula C40H23N5S and a molecular weight of 605.73 g/mol. Its IUPAC name is 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
PubChem CID169061499
Molecular FormulaC40H23N5S
Molecular Weight605.73 g/mol
Exact Mass605.17
IUPAC Name3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4ccc(C#N)cc4)cc3)c3ccc(-c4nc5ccccc5s4)cc3)cc2)c1
InChIInChI=1S/C40H23N5S/c1-43-34-23-28(26-42)22-33(24-34)31-12-18-36(19-13-31)45(35-16-10-30(11-17-35)29-8-6-27(25-41)7-9-29)37-20-14-32(15-21-37)40-44-38-4-2-3-5-39(38)46-40/h2-24H
InChIKeyANROSAXJUYQCNB-UHFFFAOYSA-N
XLogP11.06
TPSA68.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile
CID 171736392
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
6-[6-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]-1,3,4,5,7,8-hexadeuterionaphthalen-2-yl]naphthalene-2-carbonitrile
CID 164711105
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile (CID 169061499) is 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4ccc(C#N)cc4)cc3)c3ccc(-c4nc5ccccc5s4)cc3)cc2)c1.
What is the InChIKey of 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile?
The InChIKey is ANROSAXJUYQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5S/c1-43-34-23-28(26-42)22-33(24-34)31-12-18-36(19-13-31)45(35-16-10-30(11-17-35)29-8-6-27(25-41)7-9-29)37-20-14-32(15-21-37)40-44-38-4-2-3-5-39(38)46-40/h2-24H.
What are the key properties of 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile?
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile has a molecular weight of 605.73 g/mol, XLogP of 11.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile is sourced from PubChem (CID 169061499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).