5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

C41H24N2OS — CID 167454338

IUPAC5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2cc3oc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5ccccc45)nc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C41H24N2OS/c1-3-13-25(14-4-1)31-24-35-38(37-30-20-10-12-22-36(30)45-40(31)37)42-41(44-35)33-23-32-28-18-9-11-21-34(28)43(26-15-5-2-6-16-26)39(32)29-19-8-7-17-27(29)33/h1-24H
InChIKeyPSEDLAGPWXGRFZ-UHFFFAOYSA-N
MW592.72 g/mol
LogP11.78
Rot. Bonds3

About 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 167454338) has the molecular formula C41H24N2OS and a molecular weight of 592.72 g/mol. Its IUPAC name is 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID167454338
Molecular FormulaC41H24N2OS
Molecular Weight592.72 g/mol
Exact Mass592.16
IUPAC Name5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2cc3oc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5ccccc45)nc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C41H24N2OS/c1-3-13-25(14-4-1)31-24-35-38(37-30-20-10-12-22-36(30)45-40(31)37)42-41(44-35)33-23-32-28-18-9-11-21-34(28)43(26-15-5-2-6-16-26)39(32)29-19-8-7-17-27(29)33/h1-24H
InChIKeyPSEDLAGPWXGRFZ-UHFFFAOYSA-N
XLogP11.78
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-dibenzofuran-2-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 134530310
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 122578688
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
CID 170348325
11-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 170929957
N-dibenzothiophen-3-yl-2-phenyl-N-(9-phenylcarbazol-1-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123209
2-(9-phenylcarbazol-1-yl)-9-[1-(2-phenylphenyl)dibenzothiophen-4-yl]carbazole
CID 146490719
12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 167454380
12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
CID 134530407
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 158122781
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167452916

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 167454338) is 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-c2cc3oc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5ccccc45)nc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is PSEDLAGPWXGRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2OS/c1-3-13-25(14-4-1)31-24-35-38(37-30-20-10-12-22-36(30)45-40(31)37)42-41(44-35)33-23-32-28-18-9-11-21-34(28)43(26-15-5-2-6-16-26)39(32)29-19-8-7-17-27(29)33/h1-24H.
What are the key properties of 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole has a molecular weight of 592.72 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167454338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).