4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile

C42H26N4OS — CID 139402624

IUPAC4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)Oc1ccc3ccccc3c1N2c1cc(N2c3ccc(C)cc3Sc3ccc4ccccc4c32)c(C#N)cc1C#N
InChIInChI=1S/C42H26N4OS/c1-25-11-15-33-38(19-25)47-37-17-13-27-7-3-5-9-31(27)41(37)45(33)35-22-36(30(24-44)21-29(35)23-43)46-34-16-12-26(2)20-40(34)48-39-18-14-28-8-4-6-10-32(28)42(39)46/h3-22H,1-2H3
InChIKeyJNAZQNLKRPIUNY-UHFFFAOYSA-N
MW634.76 g/mol
LogP11.86
Rot. Bonds2

About 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile

4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 139402624) has the molecular formula C42H26N4OS and a molecular weight of 634.76 g/mol. Its IUPAC name is 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile
PubChem CID139402624
Molecular FormulaC42H26N4OS
Molecular Weight634.76 g/mol
Exact Mass634.18
IUPAC Name4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)Oc1ccc3ccccc3c1N2c1cc(N2c3ccc(C)cc3Sc3ccc4ccccc4c32)c(C#N)cc1C#N
InChIInChI=1S/C42H26N4OS/c1-25-11-15-33-38(19-25)47-37-17-13-27-7-3-5-9-31(27)41(37)45(33)35-22-36(30(24-44)21-29(35)23-43)46-34-16-12-26(2)20-40(34)48-39-18-14-28-8-4-6-10-32(28)42(39)46/h3-22H,1-2H3
InChIKeyJNAZQNLKRPIUNY-UHFFFAOYSA-N
XLogP11.86
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile
CID 145009816
2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile
CID 145009815
4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163572005
2-benzo[a]phenothiazin-12-yl-7-benzo[a]phenoxazin-12-yl-9,9-dimethylthioxanthene 10,10-dioxide
CID 139402541
2-(2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
CID 145009800
2-(2-thia-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
CID 145009881
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572331
12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 129289170
2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 58185057
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
3,7-dimethyl-10-pyridin-2-ylphenoxazine;ethane
CID 91331015
6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
CID 145009594

Frequently Asked Questions

What is the IUPAC name of 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile (CID 139402624) is 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile is Cc1ccc2c(c1)Oc1ccc3ccccc3c1N2c1cc(N2c3ccc(C)cc3Sc3ccc4ccccc4c32)c(C#N)cc1C#N.
What is the InChIKey of 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile?
The InChIKey is JNAZQNLKRPIUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4OS/c1-25-11-15-33-38(19-25)47-37-17-13-27-7-3-5-9-31(27)41(37)45(33)35-22-36(30(24-44)21-29(35)23-43)46-34-16-12-26(2)20-40(34)48-39-18-14-28-8-4-6-10-32(28)42(39)46/h3-22H,1-2H3.
What are the key properties of 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile?
4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 634.76 g/mol, XLogP of 11.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139402624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).