2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

C43H25N3S2 — CID 167452874

IUPAC2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cccc5c4c4ccccc4n5-c4nc5c(ccc6sc7ccccc7c65)s4)cc32)cc1
InChIInChI=1S/C43H25N3S2/c1-2-11-27(12-3-1)45-33-17-7-4-13-29(33)30-22-21-26(25-36(30)45)28-16-10-19-35-40(28)31-14-5-8-18-34(31)46(35)43-44-42-39(48-43)24-23-38-41(42)32-15-6-9-20-37(32)47-38/h1-25H
InChIKeyALZIVRVIRLGDOY-UHFFFAOYSA-N
MW647.83 g/mol
LogP12.53
Rot. Bonds3

About 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 167452874) has the molecular formula C43H25N3S2 and a molecular weight of 647.83 g/mol. Its IUPAC name is 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID167452874
Molecular FormulaC43H25N3S2
Molecular Weight647.83 g/mol
Exact Mass647.15
IUPAC Name2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cccc5c4c4ccccc4n5-c4nc5c(ccc6sc7ccccc7c65)s4)cc32)cc1
InChIInChI=1S/C43H25N3S2/c1-2-11-27(12-3-1)45-33-17-7-4-13-29(33)30-22-21-26(25-36(30)45)28-16-10-19-35-40(28)31-14-5-8-18-34(31)46(35)43-44-42-39(48-43)24-23-38-41(42)32-15-6-9-20-37(32)47-38/h1-25H
InChIKeyALZIVRVIRLGDOY-UHFFFAOYSA-N
XLogP12.53
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074
2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453282
2-[9-(2-dibenzothiophen-2-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510089
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
2-(2,5-diphenylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453764
N-naphthalen-2-yl-N-[4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-amine
CID 163874479
4-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 160649788
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 167452874) is 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is c1ccc(-n2c3ccccc3c3ccc(-c4cccc5c4c4ccccc4n5-c4nc5c(ccc6sc7ccccc7c65)s4)cc32)cc1.
What is the InChIKey of 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is ALZIVRVIRLGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S2/c1-2-11-27(12-3-1)45-33-17-7-4-13-29(33)30-22-21-26(25-36(30)45)28-16-10-19-35-40(28)31-14-5-8-18-34(31)46(35)43-44-42-39(48-43)24-23-38-41(42)32-15-6-9-20-37(32)47-38/h1-25H.
What are the key properties of 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 647.83 g/mol, XLogP of 12.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167452874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).