2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole

C34H23BrN4 — CID 144976413

IUPAC2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole
SMILESBrc1ccc2c(c1)c1c(n2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)CC=CC=C1
InChIInChI=1S/C34H23BrN4/c35-26-18-21-31-29(22-26)28-14-8-3-9-15-30(28)39(31)27-19-16-25(17-20-27)34-37-32(23-10-4-1-5-11-23)36-33(38-34)24-12-6-2-7-13-24/h1-14,16-22H,15H2
InChIKeyJFKPYOLWKSSGBB-UHFFFAOYSA-N
MW567.49 g/mol
LogP8.70
Rot. Bonds4

About 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole

2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole (PubChem CID 144976413) has the molecular formula C34H23BrN4 and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole.

Molecular Properties

Compound Name2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole
PubChem CID144976413
Molecular FormulaC34H23BrN4
Molecular Weight567.49 g/mol
Exact Mass566.11
IUPAC Name2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole
SMILESBrc1ccc2c(c1)c1c(n2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)CC=CC=C1
InChIInChI=1S/C34H23BrN4/c35-26-18-21-31-29(22-26)28-14-8-3-9-15-30(28)39(31)27-19-16-25(17-20-27)34-37-32(23-10-4-1-5-11-23)36-33(38-34)24-12-6-2-7-13-24/h1-14,16-22H,15H2
InChIKeyJFKPYOLWKSSGBB-UHFFFAOYSA-N
XLogP8.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b]indole
CID 123942675
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
5-[6-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-10H-cyclohepta[b]indole
CID 144673812
9-[4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-dihydrocarbazole
CID 146489535
2-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 118587549
3-bromo-6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 155649676
8-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyrido[3,2-b]indole
CID 118586796
9-[4-[4-(4-bromophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142751576
3-bromo-9-[4-(2-phenylquinazolin-4-yl)phenyl]carbazole
CID 118103152
1-bromo-4-phenylbenzene;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 161278194
3,6-bis(3,6-diphenylcarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90308422
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162055470

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole?
The IUPAC name of 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole (CID 144976413) is 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole.
What is the SMILES notation for 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole?
The canonical SMILES for 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole is Brc1ccc2c(c1)c1c(n2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)CC=CC=C1.
What is the InChIKey of 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole?
The InChIKey is JFKPYOLWKSSGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrN4/c35-26-18-21-31-29(22-26)28-14-8-3-9-15-30(28)39(31)27-19-16-25(17-20-27)34-37-32(23-10-4-1-5-11-23)36-33(38-34)24-12-6-2-7-13-24/h1-14,16-22H,15H2.
What are the key properties of 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole?
2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole has a molecular weight of 567.49 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole is sourced from PubChem (CID 144976413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).