2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

C41H23N3OS — CID 167453361

IUPAC2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1ccc(-n2c4ccccc4c4ccccc42)cc1n3-c1nc2c(ccc3sc4ccccc4c32)o1
InChIInChI=1S/C41H23N3OS/c1-2-10-25-22-34-31(21-24(25)9-1)29-18-17-26(43-32-14-6-3-11-27(32)28-12-4-7-15-33(28)43)23-35(29)44(34)41-42-40-36(45-41)19-20-38-39(40)30-13-5-8-16-37(30)46-38/h1-23H
InChIKeyAJURLGQLOJMGFQ-UHFFFAOYSA-N
MW605.72 g/mol
LogP11.54
Rot. Bonds2

About 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 167453361) has the molecular formula C41H23N3OS and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID167453361
Molecular FormulaC41H23N3OS
Molecular Weight605.72 g/mol
Exact Mass605.16
IUPAC Name2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1ccc(-n2c4ccccc4c4ccccc42)cc1n3-c1nc2c(ccc3sc4ccccc4c32)o1
InChIInChI=1S/C41H23N3OS/c1-2-10-25-22-34-31(21-24(25)9-1)29-18-17-26(43-32-14-6-3-11-27(32)28-12-4-7-15-33(28)43)23-35(29)44(34)41-42-40-36(45-41)19-20-38-39(40)30-13-5-8-16-37(30)46-38/h1-23H
InChIKeyAJURLGQLOJMGFQ-UHFFFAOYSA-N
XLogP11.54
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[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-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453835
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]benzoxazole
CID 167453216
2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 174338800
22-[7-(9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621526
5-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 163791051
5-[3-dibenzofuran-4-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430956
5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430529
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554
2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243987
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 167453361) is 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc2cc3c(cc2c1)c1ccc(-n2c4ccccc4c4ccccc42)cc1n3-c1nc2c(ccc3sc4ccccc4c32)o1.
What is the InChIKey of 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is AJURLGQLOJMGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3OS/c1-2-10-25-22-34-31(21-24(25)9-1)29-18-17-26(43-32-14-6-3-11-27(32)28-12-4-7-15-33(28)43)23-35(29)44(34)41-42-40-36(45-41)19-20-38-39(40)30-13-5-8-16-37(30)46-38/h1-23H.
What are the key properties of 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole has a molecular weight of 605.72 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167453361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).