3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole

C47H28BrN5S — CID 167072108

IUPAC3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
SMILESBrc1sc2ccccc2c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C47H28BrN5S/c48-44-43(35-19-9-12-22-42(35)54-44)52-38-20-10-7-17-33(38)36-27-31(23-25-40(36)52)32-24-26-41-37(28-32)34-18-8-11-21-39(34)53(41)47-50-45(29-13-3-1-4-14-29)49-46(51-47)30-15-5-2-6-16-30/h1-28H
InChIKeyTXEIAPUUPPQCRW-UHFFFAOYSA-N
MW774.75 g/mol
LogP13.04
Rot. Bonds5

About 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole

3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 167072108) has the molecular formula C47H28BrN5S and a molecular weight of 774.75 g/mol. Its IUPAC name is 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

Compound Name3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
PubChem CID167072108
Molecular FormulaC47H28BrN5S
Molecular Weight774.75 g/mol
Exact Mass773.12
IUPAC Name3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
SMILESBrc1sc2ccccc2c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C47H28BrN5S/c48-44-43(35-19-9-12-22-42(35)54-44)52-38-20-10-7-17-33(38)36-27-31(23-25-40(36)52)32-24-26-41-37(28-32)34-18-8-11-21-39(34)53(41)47-50-45(29-13-3-1-4-14-29)49-46(51-47)30-15-5-2-6-16-30/h1-28H
InChIKeyTXEIAPUUPPQCRW-UHFFFAOYSA-N
XLogP13.04
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.75
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
CID 118507837
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
9-[4-(3-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572632
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
1-bromo-4-phenylbenzene;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 161278194
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146573165
3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 146573156
10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene
CID 163298516
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
24-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574866
3-dibenzothiophen-2-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 165030110

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
The IUPAC name of 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (CID 167072108) is 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.
What is the SMILES notation for 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
The canonical SMILES for 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is Brc1sc2ccccc2c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
The InChIKey is TXEIAPUUPPQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28BrN5S/c48-44-43(35-19-9-12-22-42(35)54-44)52-38-20-10-7-17-33(38)36-27-31(23-25-40(36)52)32-24-26-41-37(28-32)34-18-8-11-21-39(34)53(41)47-50-45(29-13-3-1-4-14-29)49-46(51-47)30-15-5-2-6-16-30/h1-28H.
What are the key properties of 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 774.75 g/mol, XLogP of 13.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 167072108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).