2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole

C49H30N2S2 — CID 167453330

IUPAC2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2ccc3c(c2)sc2ccc4nc(-c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc5)sc4c23)cc1
InChIInChI=1S/C49H30N2S2/c1-4-10-31(11-5-1)35-19-25-43-40(28-35)41-29-36(32-12-6-2-7-13-32)20-26-44(41)51(43)38-21-16-34(17-22-38)49-50-42-24-27-45-47(48(42)53-49)39-23-18-37(30-46(39)52-45)33-14-8-3-9-15-33/h1-30H
InChIKeyCYPHJLWKJOPMHQ-UHFFFAOYSA-N
MW710.93 g/mol
LogP14.43
Rot. Bonds5

About 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole

2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 167453330) has the molecular formula C49H30N2S2 and a molecular weight of 710.93 g/mol. Its IUPAC name is 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID167453330
Molecular FormulaC49H30N2S2
Molecular Weight710.93 g/mol
Exact Mass710.19
IUPAC Name2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2ccc3c(c2)sc2ccc4nc(-c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc5)sc4c23)cc1
InChIInChI=1S/C49H30N2S2/c1-4-10-31(11-5-1)35-19-25-43-40(28-35)41-29-36(32-12-6-2-7-13-32)20-26-44(41)51(43)38-21-16-34(17-22-38)49-50-42-24-27-45-47(48(42)53-49)39-23-18-37(30-46(39)52-45)33-14-8-3-9-15-33/h1-30H
InChIKeyCYPHJLWKJOPMHQ-UHFFFAOYSA-N
XLogP14.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.93
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole with MolForge

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Related Compounds

2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453490
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453685
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzothiazole
CID 145306641
3-phenyl-9-(7-phenyldibenzothiophen-3-yl)carbazole
CID 170279316
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 171455896
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 167453330) is 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc(-c2ccc3c(c2)sc2ccc4nc(-c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc5)sc4c23)cc1.
What is the InChIKey of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is CYPHJLWKJOPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S2/c1-4-10-31(11-5-1)35-19-25-43-40(28-35)41-29-36(32-12-6-2-7-13-32)20-26-44(41)51(43)38-21-16-34(17-22-38)49-50-42-24-27-45-47(48(42)53-49)39-23-18-37(30-46(39)52-45)33-14-8-3-9-15-33/h1-30H.
What are the key properties of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole has a molecular weight of 710.93 g/mol, XLogP of 14.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 167453330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).