4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole

C65H40BrNS4 — CID 159515967

IUPAC4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole
SMILESBrc1ccc(-c2cccc3c2sc2ccccc23)cc1.C1=Cc2ccc3c(sc4ccccc43)c2C1.c1ccc2c(c1)sc1c(-c3ccc(-n4ccc5ccc6c7ccccc7sc6c54)cc3)cccc12
InChIInChI=1S/C32H19NS2.C18H11BrS.C15H10S/c1-3-10-28-24(6-1)26-9-5-8-23(31(26)34-28)20-12-15-22(16-13-20)33-19-18-21-14-17-27-25-7-2-4-11-29(25)35-32(27)30(21)33;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;1-2-7-14-12(5-1)13-9-8-10-4-3-6-11(10)15(13)16-14/h1-19H;1-11H;1-5,7-9H,6H2
InChIKeyMBEWCUOHZXYSNZ-UHFFFAOYSA-N
MW1043.21 g/mol
LogP21.14
Rot. Bonds3

About 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole

4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole (PubChem CID 159515967) has the molecular formula C65H40BrNS4 and a molecular weight of 1043.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole.

Molecular Properties

Compound Name4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole
PubChem CID159515967
Molecular FormulaC65H40BrNS4
Molecular Weight1043.21 g/mol
Exact Mass1041.12
IUPAC Name4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole
SMILESBrc1ccc(-c2cccc3c2sc2ccccc23)cc1.C1=Cc2ccc3c(sc4ccccc43)c2C1.c1ccc2c(c1)sc1c(-c3ccc(-n4ccc5ccc6c7ccccc7sc6c54)cc3)cccc12
InChIInChI=1S/C32H19NS2.C18H11BrS.C15H10S/c1-3-10-28-24(6-1)26-9-5-8-23(31(26)34-28)20-12-15-22(16-13-20)33-19-18-21-14-17-27-25-7-2-4-11-29(25)35-32(27)30(21)33;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;1-2-7-14-12(5-1)13-9-8-10-4-3-6-11(10)15(13)16-14/h1-19H;1-11H;1-5,7-9H,6H2
InChIKeyMBEWCUOHZXYSNZ-UHFFFAOYSA-N
XLogP21.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.21
LogP ≤ 521.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole with MolForge

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Related Compounds

1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole
CID 123380075
2-(4-bromophenyl)triphenylene;9-(3,5-diphenylphenyl)-1H-[1]benzothiolo[3,2-g]indole;9-(3,5-diphenylphenyl)-1-(4-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-g]indole
CID 161474314
1-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-10H-indeno[1,2-g]indole
CID 118316003
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
10-phenyl-1-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]pyrrolo[2,3-a]carbazole
CID 118316007
10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
4-(4-bromophenyl)-6-dibenzothiophen-4-yldibenzofuran
CID 139552015
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[4-[7-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169294012
4-[4-[7-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169294074
4-(4-bromophenyl)dibenzothiophene;deuterium monohydride;9-(4-dibenzothiophen-4-ylphenyl)-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158892473
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;deuteride;dibenzothiophen-4-ylboronic acid;4-(4-dibenzothiophen-4-ylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 158499338

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole?
The IUPAC name of 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole (CID 159515967) is 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole.
What is the SMILES notation for 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole?
The canonical SMILES for 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole is Brc1ccc(-c2cccc3c2sc2ccccc23)cc1.C1=Cc2ccc3c(sc4ccccc43)c2C1.c1ccc2c(c1)sc1c(-c3ccc(-n4ccc5ccc6c7ccccc7sc6c54)cc3)cccc12.
What is the InChIKey of 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole?
The InChIKey is MBEWCUOHZXYSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NS2.C18H11BrS.C15H10S/c1-3-10-28-24(6-1)26-9-5-8-23(31(26)34-28)20-12-15-22(16-13-20)33-19-18-21-14-17-27-25-7-2-4-11-29(25)35-32(27)30(21)33;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;1-2-7-14-12(5-1)13-9-8-10-4-3-6-11(10)15(13)16-14/h1-19H;1-11H;1-5,7-9H,6H2.
What are the key properties of 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole?
4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole has a molecular weight of 1043.21 g/mol, XLogP of 21.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)dibenzothiophene;1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole;1H-indeno[4,5-b][1]benzothiole is sourced from PubChem (CID 159515967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).