1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole

C53H33N3S — CID 134594980

IUPAC1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole
SMILESc1ccc(-c2nc3c(-c4cccc5sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c45)cc4ccccc4c3n2-c2ccccc2)cc1
InChIInChI=1S/C53H33N3S/c1-4-15-34(16-5-1)53-54-51-44(33-37-17-10-11-22-40(37)52(51)56(53)39-20-8-3-9-21-39)42-24-14-26-49-50(42)45-32-36(28-30-48(45)57-49)35-27-29-47-43(31-35)41-23-12-13-25-46(41)55(47)38-18-6-2-7-19-38/h1-33H
InChIKeySVJZSNYDJFRJBA-UHFFFAOYSA-N
MW743.94 g/mol
LogP14.64
Rot. Bonds5

About 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole

1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole (PubChem CID 134594980) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole.

Molecular Properties

Compound Name1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole
PubChem CID134594980
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole
SMILESc1ccc(-c2nc3c(-c4cccc5sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c45)cc4ccccc4c3n2-c2ccccc2)cc1
InChIInChI=1S/C53H33N3S/c1-4-15-34(16-5-1)53-54-51-44(33-37-17-10-11-22-40(37)52(51)56(53)39-20-8-3-9-21-39)42-24-14-26-49-50(42)45-32-36(28-30-48(45)57-49)35-27-29-47-43(31-35)41-23-12-13-25-46(41)55(47)38-18-6-2-7-19-38/h1-33H
InChIKeySVJZSNYDJFRJBA-UHFFFAOYSA-N
XLogP14.64
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602021
9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
2-[9-[4-[4-[6-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-9-phenylcarbazol-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 170265361
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
3-dibenzothiophen-1-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118449069
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole?
The IUPAC name of 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole (CID 134594980) is 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole.
What is the SMILES notation for 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole?
The canonical SMILES for 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole is c1ccc(-c2nc3c(-c4cccc5sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c45)cc4ccccc4c3n2-c2ccccc2)cc1.
What is the InChIKey of 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole?
The InChIKey is SVJZSNYDJFRJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-4-15-34(16-5-1)53-54-51-44(33-37-17-10-11-22-40(37)52(51)56(53)39-20-8-3-9-21-39)42-24-14-26-49-50(42)45-32-36(28-30-48(45)57-49)35-27-29-47-43(31-35)41-23-12-13-25-46(41)55(47)38-18-6-2-7-19-38/h1-33H.
What are the key properties of 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole?
1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole has a molecular weight of 743.94 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]benzo[e]benzimidazole is sourced from PubChem (CID 134594980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).