4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile

C51H40N4S2 — CID 139552734

IUPAC4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C4CN4)cc3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C51H40N4S2/c52-31-33-22-24-34(25-23-33)38-30-39(35-26-28-36(29-27-35)40-32-53-40)51(55-43-16-6-10-20-47(43)57-48-21-11-7-17-44(48)55)49(37-12-2-1-3-13-37)50(38)54-41-14-4-8-18-45(41)56-46-19-9-5-15-42(46)54/h4-11,14-30,37,40,53H,1-3,12-13,32H2
InChIKeyZOVOUFFRAFJEJQ-UHFFFAOYSA-N
MW773.04 g/mol
LogP14.45
Rot. Bonds6

About 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile

4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile (PubChem CID 139552734) has the molecular formula C51H40N4S2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile
PubChem CID139552734
Molecular FormulaC51H40N4S2
Molecular Weight773.04 g/mol
Exact Mass772.27
IUPAC Name4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C4CN4)cc3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C51H40N4S2/c52-31-33-22-24-34(25-23-33)38-30-39(35-26-28-36(29-27-35)40-32-53-40)51(55-43-16-6-10-20-47(43)57-48-21-11-7-17-44(48)55)49(37-12-2-1-3-13-37)50(38)54-41-14-4-8-18-45(41)56-46-19-9-5-15-42(46)54/h4-11,14-30,37,40,53H,1-3,12-13,32H2
InChIKeyZOVOUFFRAFJEJQ-UHFFFAOYSA-N
XLogP14.45
TPSA52.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 514.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 139553565
3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile
CID 139553090
3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile
CID 139553042
4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139553206
6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
CID 145009594
10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 153019911
4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile
CID 164969873
10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile
CID 59814731
4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile
CID 125469186
10-piperidin-4-ylphenothiazine
CID 58293865
10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 139553554
4-[2-cyclopentyl-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 171773543

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile?
The IUPAC name of 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile (CID 139552734) is 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(C4CN4)cc3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile?
The InChIKey is ZOVOUFFRAFJEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4S2/c52-31-33-22-24-34(25-23-33)38-30-39(35-26-28-36(29-27-35)40-32-53-40)51(55-43-16-6-10-20-47(43)57-48-21-11-7-17-44(48)55)49(37-12-2-1-3-13-37)50(38)54-41-14-4-8-18-45(41)56-46-19-9-5-15-42(46)54/h4-11,14-30,37,40,53H,1-3,12-13,32H2.
What are the key properties of 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile?
4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile has a molecular weight of 773.04 g/mol, XLogP of 14.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile is sourced from PubChem (CID 139552734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).