3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile

C50H29N5S3 — CID 122435681

IUPAC3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2ccccc2N2c3ccc(N4c5ccccc5Sc5ccccc54)cc3Sc3cc(N4c5ccccc5Sc5ccccc54)ccc32)c1C#N
InChIInChI=1S/C50H29N5S3/c51-30-32-12-11-14-35(37(32)31-52)36-13-1-2-15-38(36)55-43-26-24-33(53-39-16-3-7-20-45(39)56-46-21-8-4-17-40(46)53)28-49(43)58-50-29-34(25-27-44(50)55)54-41-18-5-9-22-47(41)57-48-23-10-6-19-42(48)54/h1-29H
InChIKeyWOUDHHBSPGXWOF-UHFFFAOYSA-N
MW796.02 g/mol
LogP14.90
Rot. Bonds4

About 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile

3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 122435681) has the molecular formula C50H29N5S3 and a molecular weight of 796.02 g/mol. Its IUPAC name is 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile
PubChem CID122435681
Molecular FormulaC50H29N5S3
Molecular Weight796.02 g/mol
Exact Mass795.16
IUPAC Name3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2ccccc2N2c3ccc(N4c5ccccc5Sc5ccccc54)cc3Sc3cc(N4c5ccccc5Sc5ccccc54)ccc32)c1C#N
InChIInChI=1S/C50H29N5S3/c51-30-32-12-11-14-35(37(32)31-52)36-13-1-2-15-38(36)55-43-26-24-33(53-39-16-3-7-20-45(39)56-46-21-8-4-17-40(46)53)28-49(43)58-50-29-34(25-27-44(50)55)54-41-18-5-9-22-47(41)57-48-23-10-6-19-42(48)54/h1-29H
InChIKeyWOUDHHBSPGXWOF-UHFFFAOYSA-N
XLogP14.90
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.02
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(2-phenothiazin-10-ylphenyl)phenyl]pyridine-3-carbonitrile
CID 146543457
2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile
CID 159511470
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146542766
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 139550200
8-(3,7-diphenylphenothiazin-10-yl)naphthalene-1-carbonitrile
CID 122435285
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
CID 15561068
2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile
CID 174006405
4-(3-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146542786
10-(2'-phenothiazin-10-yl-9,9'-spirobi[fluorene]-4-yl)phenothiazine
CID 140915422
5-(2-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146538293
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile (CID 122435681) is 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile is N#Cc1cccc(-c2ccccc2N2c3ccc(N4c5ccccc5Sc5ccccc54)cc3Sc3cc(N4c5ccccc5Sc5ccccc54)ccc32)c1C#N.
What is the InChIKey of 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is WOUDHHBSPGXWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5S3/c51-30-32-12-11-14-35(37(32)31-52)36-13-1-2-15-38(36)55-43-26-24-33(53-39-16-3-7-20-45(39)56-46-21-8-4-17-40(46)53)28-49(43)58-50-29-34(25-27-44(50)55)54-41-18-5-9-22-47(41)57-48-23-10-6-19-42(48)54/h1-29H.
What are the key properties of 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile?
3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 796.02 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122435681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).