3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile

C56H46N4OS — CID 139553090

IUPAC3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(C3CCCCC3)c(-c3cccc(C#N)c3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C56H46N4OS/c57-35-37-17-15-23-41(33-37)52-51(39-19-3-1-4-20-39)53(42-24-16-18-38(34-42)36-58)56(60-45-27-9-13-31-49(45)62-50-32-14-10-28-46(50)60)54(40-21-5-2-6-22-40)55(52)59-43-25-7-11-29-47(43)61-48-30-12-8-26-44(48)59/h7-18,23-34,39-40H,1-6,19-22H2
InChIKeyBZDZIJAYJMXTPA-UHFFFAOYSA-N
MW823.08 g/mol
LogP16.37
Rot. Bonds6

About 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile

3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile (PubChem CID 139553090) has the molecular formula C56H46N4OS and a molecular weight of 823.08 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile
PubChem CID139553090
Molecular FormulaC56H46N4OS
Molecular Weight823.08 g/mol
Exact Mass822.34
IUPAC Name3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(C3CCCCC3)c(-c3cccc(C#N)c3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C56H46N4OS/c57-35-37-17-15-23-41(33-37)52-51(39-19-3-1-4-20-39)53(42-24-16-18-38(34-42)36-58)56(60-45-27-9-13-31-49(45)62-50-32-14-10-28-46(50)60)54(40-21-5-2-6-22-40)55(52)59-43-25-7-11-29-47(43)61-48-30-12-8-26-44(48)59/h7-18,23-34,39-40H,1-6,19-22H2
InChIKeyBZDZIJAYJMXTPA-UHFFFAOYSA-N
XLogP16.37
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 516.37
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)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile?
The IUPAC name of 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile (CID 139553090) is 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile.
What is the SMILES notation for 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile?
The canonical SMILES for 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile is N#Cc1cccc(-c2c(C3CCCCC3)c(-c3cccc(C#N)c3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile?
The InChIKey is BZDZIJAYJMXTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4OS/c57-35-37-17-15-23-41(33-37)52-51(39-19-3-1-4-20-39)53(42-24-16-18-38(34-42)36-58)56(60-45-27-9-13-31-49(45)62-50-32-14-10-28-46(50)60)54(40-21-5-2-6-22-40)55(52)59-43-25-7-11-29-47(43)61-48-30-12-8-26-44(48)59/h7-18,23-34,39-40H,1-6,19-22H2.
What are the key properties of 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile?
3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile has a molecular weight of 823.08 g/mol, XLogP of 16.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile is sourced from PubChem (CID 139553090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).