2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile

C38H22N4S2 — CID 159511470

IUPAC2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile
SMILES[C-]#[N+]c1ccc(N2c3ccccc3Sc3ccccc32)cc1-c1cc(N2c3ccccc3Sc3ccccc32)ccc1C#N
InChIInChI=1S/C38H22N4S2/c1-40-30-21-20-27(42-33-12-4-8-16-37(33)44-38-17-9-5-13-34(38)42)23-29(30)28-22-26(19-18-25(28)24-39)41-31-10-2-6-14-35(31)43-36-15-7-3-11-32(36)41/h2-23H
InChIKeyXHVCNUNHBWJTDN-UHFFFAOYSA-N
MW598.76 g/mol
LogP11.64
Rot. Bonds3

About 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile

2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile (PubChem CID 159511470) has the molecular formula C38H22N4S2 and a molecular weight of 598.76 g/mol. Its IUPAC name is 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile.

Molecular Properties

Compound Name2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile
PubChem CID159511470
Molecular FormulaC38H22N4S2
Molecular Weight598.76 g/mol
Exact Mass598.13
IUPAC Name2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile
SMILES[C-]#[N+]c1ccc(N2c3ccccc3Sc3ccccc32)cc1-c1cc(N2c3ccccc3Sc3ccccc32)ccc1C#N
InChIInChI=1S/C38H22N4S2/c1-40-30-21-20-27(42-33-12-4-8-16-37(33)44-38-17-9-5-13-34(38)42)23-29(30)28-22-26(19-18-25(28)24-39)41-31-10-2-6-14-35(31)43-36-15-7-3-11-32(36)41/h2-23H
InChIKeyXHVCNUNHBWJTDN-UHFFFAOYSA-N
XLogP11.64
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 511.64
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

3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile
CID 122435681
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile
CID 160565485
3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
CID 169076205
4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-isocyanophenyl]benzonitrile
CID 140794065
5-(9H-acridin-10-yl)-2-[4-(9H-acridin-10-yl)-2-cyanophenyl]benzonitrile
CID 130419594
4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane
CID 161203629
4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
CID 58954366
3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146542766
4-(3-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146542786
N,N-dimethyl-4-phenothiazin-10-ylaniline
CID 149200025
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155603674

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile?
The IUPAC name of 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile (CID 159511470) is 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile.
What is the SMILES notation for 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile?
The canonical SMILES for 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile is [C-]#[N+]c1ccc(N2c3ccccc3Sc3ccccc32)cc1-c1cc(N2c3ccccc3Sc3ccccc32)ccc1C#N.
What is the InChIKey of 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile?
The InChIKey is XHVCNUNHBWJTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4S2/c1-40-30-21-20-27(42-33-12-4-8-16-37(33)44-38-17-9-5-13-34(38)42)23-29(30)28-22-26(19-18-25(28)24-39)41-31-10-2-6-14-35(31)43-36-15-7-3-11-32(36)41/h2-23H.
What are the key properties of 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile?
2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile has a molecular weight of 598.76 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile is sourced from PubChem (CID 159511470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).