3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile

C50H24N6OS — CID 138690736

IUPAC3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
SMILESN#Cc1c(C#N)c(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)c(C#N)c(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C50H24N6OS/c51-25-38-40(27-53)48(31-9-7-8-30(22-31)32-23-36-34-10-1-2-11-42(34)56-49(36)37(24-32)35-20-21-58-50(35)56)41(28-54)39(26-52)47(38)29-16-18-33(19-17-29)55-43-12-3-5-14-45(43)57-46-15-6-4-13-44(46)55/h1-24H
InChIKeyMSSCKFFPPMVASE-UHFFFAOYSA-N
MW756.85 g/mol
LogP12.96
Rot. Bonds4

About 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile

3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile (PubChem CID 138690736) has the molecular formula C50H24N6OS and a molecular weight of 756.85 g/mol. Its IUPAC name is 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile.

Molecular Properties

Compound Name3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
PubChem CID138690736
Molecular FormulaC50H24N6OS
Molecular Weight756.85 g/mol
Exact Mass756.17
IUPAC Name3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
SMILESN#Cc1c(C#N)c(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)c(C#N)c(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C50H24N6OS/c51-25-38-40(27-53)48(31-9-7-8-30(22-31)32-23-36-34-10-1-2-11-42(34)56-49(36)37(24-32)35-20-21-58-50(35)56)41(28-54)39(26-52)47(38)29-16-18-33(19-17-29)55-43-12-3-5-14-45(43)57-46-15-6-4-13-44(46)55/h1-24H
InChIKeyMSSCKFFPPMVASE-UHFFFAOYSA-N
XLogP12.96
TPSA112.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.85
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
The IUPAC name of 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile (CID 138690736) is 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile.
What is the SMILES notation for 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
The canonical SMILES for 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile is N#Cc1c(C#N)c(-c2cccc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)c2)c(C#N)c(C#N)c1-c1ccc(N2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
The InChIKey is MSSCKFFPPMVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24N6OS/c51-25-38-40(27-53)48(31-9-7-8-30(22-31)32-23-36-34-10-1-2-11-42(34)56-49(36)37(24-32)35-20-21-58-50(35)56)41(28-54)39(26-52)47(38)29-16-18-33(19-17-29)55-43-12-3-5-14-45(43)57-46-15-6-4-13-44(46)55/h1-24H.
What are the key properties of 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile?
3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile has a molecular weight of 756.85 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxazin-10-ylphenyl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile is sourced from PubChem (CID 138690736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).