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

C35H22N2OS — CID 167453174

IUPAC2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1c3ccccc3n(-c3ccc(C4Nc5c(ccc6sc7ccccc7c56)O4)cc3)c21
InChIInChI=1S/C35H22N2OS/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)35-36-33-29(38-35)19-20-31-32(33)27-10-4-6-12-30(27)39-31/h1-20,35-36H
InChIKeyISAYUEYKCOKWFS-UHFFFAOYSA-N
MW518.64 g/mol
LogP9.81
Rot. Bonds2

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

2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 167453174) has the molecular formula C35H22N2OS and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID167453174
Molecular FormulaC35H22N2OS
Molecular Weight518.64 g/mol
Exact Mass518.15
IUPAC Name2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1c3ccccc3n(-c3ccc(C4Nc5c(ccc6sc7ccccc7c56)O4)cc3)c21
InChIInChI=1S/C35H22N2OS/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)35-36-33-29(38-35)19-20-31-32(33)27-10-4-6-12-30(27)39-31/h1-20,35-36H
InChIKeyISAYUEYKCOKWFS-UHFFFAOYSA-N
XLogP9.81
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454413
5-naphthalen-2-yl-2-[4-(5-phenylbenzo[a]carbazol-11-yl)phenyl]-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 167454078
2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole
CID 171754443
N-dibenzothiophen-2-yl-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847901
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
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 174319615
11-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 166915369
9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465493
2-[4-(9-phenylcarbazol-2-yl)phenyl]-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 167453052
15-naphthalen-2-yl-12-phenyl-26-thia-12-azaheptacyclo[16.11.0.02,14.05,13.06,11.019,27.020,25]nonacosa-1(18),2(14),3,5(13),6,8,10,19(27),20,22,24,28-dodecaene
CID 144704995
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 167453174) is 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc2c(c1)ccc1c3ccccc3n(-c3ccc(C4Nc5c(ccc6sc7ccccc7c56)O4)cc3)c21.
What is the InChIKey of 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is ISAYUEYKCOKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2OS/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)35-36-33-29(38-35)19-20-31-32(33)27-10-4-6-12-30(27)39-31/h1-20,35-36H.
What are the key properties of 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole?
2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole has a molecular weight of 518.64 g/mol, XLogP of 9.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167453174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).