7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole

C38H27N4S- — CID 145381166

IUPAC7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole
SMILESc1ccc(C2=NC(c3ccccc3)[N-]C(c3cccc(-c4ccc5c6c(ccc5c4)SC(c4ccccc4)N6)c3)=N2)cc1
InChIInChI=1S/C38H27N4S/c1-4-11-25(12-5-1)35-40-36(26-13-6-2-7-14-26)42-37(41-35)31-18-10-17-28(24-31)29-19-21-32-30(23-29)20-22-33-34(32)39-38(43-33)27-15-8-3-9-16-27/h1-24,35,38-39H/q-1
InChIKeyQKINMYOXUQAPSW-UHFFFAOYSA-N
MW571.73 g/mol
LogP10.00
Rot. Bonds5

About 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole

7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole (PubChem CID 145381166) has the molecular formula C38H27N4S- and a molecular weight of 571.73 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole
PubChem CID145381166
Molecular FormulaC38H27N4S-
Molecular Weight571.73 g/mol
Exact Mass571.20
IUPAC Name7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole
SMILESc1ccc(C2=NC(c3ccccc3)[N-]C(c3cccc(-c4ccc5c6c(ccc5c4)SC(c4ccccc4)N6)c3)=N2)cc1
InChIInChI=1S/C38H27N4S/c1-4-11-25(12-5-1)35-40-36(26-13-6-2-7-14-26)42-37(41-35)31-18-10-17-28(24-31)29-19-21-32-30(23-29)20-22-33-34(32)39-38(43-33)27-15-8-3-9-16-27/h1-24,35,38-39H/q-1
InChIKeyQKINMYOXUQAPSW-UHFFFAOYSA-N
XLogP10.00
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole with MolForge

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Related Compounds

2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-2-yl)-6-phenyl-3,5-diaza-1-azanidacyclohexa-2,4-diene
CID 163727912
9-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365315
9-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]carbazole
CID 144680715
2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
CID 126614575
2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614553
9-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl]phenyl]carbazole
CID 143388767
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614561
2,4-diphenyl-6-(1-phenyldibenzothiophen-3-yl)-3,5-diaza-1-azanidacyclohexa-3,5-diene
CID 163746310
2,4-diphenyl-6-[1-(3-phenylphenyl)dibenzofuran-3-yl]-3,5-diaza-1-azanidacyclohexa-3,5-diene
CID 163683464
2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene
CID 163721047
2-[3-(6-methyl-3-pyridinyl)phenyl]-4,6-dinaphthalen-2-yl-1,5-diaza-3-azanidacyclohexa-1,5-diene
CID 144734558
9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365389

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole?
The IUPAC name of 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole (CID 145381166) is 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole.
What is the SMILES notation for 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole?
The canonical SMILES for 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole is c1ccc(C2=NC(c3ccccc3)[N-]C(c3cccc(-c4ccc5c6c(ccc5c4)SC(c4ccccc4)N6)c3)=N2)cc1.
What is the InChIKey of 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole?
The InChIKey is QKINMYOXUQAPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N4S/c1-4-11-25(12-5-1)35-40-36(26-13-6-2-7-14-26)42-37(41-35)31-18-10-17-28(24-31)29-19-21-32-30(23-29)20-22-33-34(32)39-38(43-33)27-15-8-3-9-16-27/h1-24,35,38-39H/q-1.
What are the key properties of 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole?
7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole has a molecular weight of 571.73 g/mol, XLogP of 10.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]-2-phenyl-1,2-dihydrobenzo[e][1,3]benzothiazole is sourced from PubChem (CID 145381166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).