3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile

C50H36N4S2 — CID 139553042

IUPAC3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(N3c4ccccc4Sc4ccccc43)cc(N3c4ccccc4Sc4ccccc43)c(-c3cccc(C#N)c3)c2C2CCCCC2)c1
InChIInChI=1S/C50H36N4S2/c51-31-33-14-12-18-36(28-33)48-42(53-38-20-4-8-24-44(38)55-45-25-9-5-21-39(45)53)30-43(54-40-22-6-10-26-46(40)56-47-27-11-7-23-41(47)54)49(37-19-13-15-34(29-37)32-52)50(48)35-16-2-1-3-17-35/h4-15,18-30,35H,1-3,16-17H2
InChIKeySONMJMGFLNJYOL-UHFFFAOYSA-N
MW757.00 g/mol
LogP14.68
Rot. Bonds5

About 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile

3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile (PubChem CID 139553042) has the molecular formula C50H36N4S2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile
PubChem CID139553042
Molecular FormulaC50H36N4S2
Molecular Weight757.00 g/mol
Exact Mass756.24
IUPAC Name3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(N3c4ccccc4Sc4ccccc43)cc(N3c4ccccc4Sc4ccccc43)c(-c3cccc(C#N)c3)c2C2CCCCC2)c1
InChIInChI=1S/C50H36N4S2/c51-31-33-14-12-18-36(28-33)48-42(53-38-20-4-8-24-44(38)55-45-25-9-5-21-39(45)53)30-43(54-40-22-6-10-26-46(40)56-47-27-11-7-23-41(47)54)49(37-19-13-15-34(29-37)32-52)50(48)35-16-2-1-3-17-35/h4-15,18-30,35H,1-3,16-17H2
InChIKeySONMJMGFLNJYOL-UHFFFAOYSA-N
XLogP14.68
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile (CID 139553042) is 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile is N#Cc1cccc(-c2c(N3c4ccccc4Sc4ccccc43)cc(N3c4ccccc4Sc4ccccc43)c(-c3cccc(C#N)c3)c2C2CCCCC2)c1.
What is the InChIKey of 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile?
The InChIKey is SONMJMGFLNJYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4S2/c51-31-33-14-12-18-36(28-33)48-42(53-38-20-4-8-24-44(38)55-45-25-9-5-21-39(45)53)30-43(54-40-22-6-10-26-46(40)56-47-27-11-7-23-41(47)54)49(37-19-13-15-34(29-37)32-52)50(48)35-16-2-1-3-17-35/h4-15,18-30,35H,1-3,16-17H2.
What are the key properties of 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile?
3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile has a molecular weight of 757.00 g/mol, XLogP of 14.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile is sourced from PubChem (CID 139553042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).