2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole

C35H20N2S2 — CID 167454413

IUPAC2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc2c(c1)ccc1c3ccccc3n(-c3ccc(-c4nc5c(ccc6sc7ccccc7c65)s4)cc3)c21
InChIInChI=1S/C35H20N2S2/c1-2-8-24-21(7-1)15-18-26-25-9-3-5-11-28(25)37(34(24)26)23-16-13-22(14-17-23)35-36-33-31(39-35)20-19-30-32(33)27-10-4-6-12-29(27)38-30/h1-20H
InChIKeyZWPKCFIWDXWCAX-UHFFFAOYSA-N
MW532.69 g/mol
LogP10.58
Rot. Bonds2

About 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole

2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 167454413) has the molecular formula C35H20N2S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID167454413
Molecular FormulaC35H20N2S2
Molecular Weight532.69 g/mol
Exact Mass532.11
IUPAC Name2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc2c(c1)ccc1c3ccccc3n(-c3ccc(-c4nc5c(ccc6sc7ccccc7c65)s4)cc3)c21
InChIInChI=1S/C35H20N2S2/c1-2-8-24-21(7-1)15-18-26-25-9-3-5-11-28(25)37(34(24)26)23-16-13-22(14-17-23)35-36-33-31(39-35)20-19-30-32(33)27-10-4-6-12-29(27)38-30/h1-20H
InChIKeyZWPKCFIWDXWCAX-UHFFFAOYSA-N
XLogP10.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167453830
11-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 166915369
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453174
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454247
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
3,24-bis(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 146253558
2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole
CID 129095223

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 167454413) is 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole is c1ccc2c(c1)ccc1c3ccccc3n(-c3ccc(-c4nc5c(ccc6sc7ccccc7c65)s4)cc3)c21.
What is the InChIKey of 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is ZWPKCFIWDXWCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2S2/c1-2-8-24-21(7-1)15-18-26-25-9-3-5-11-28(25)37(34(24)26)23-16-13-22(14-17-23)35-36-33-31(39-35)20-19-30-32(33)27-10-4-6-12-29(27)38-30/h1-20H.
What are the key properties of 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole?
2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 532.69 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167454413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).