2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene

C36H23BrS — CID 166509046

IUPAC2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene
SMILESBrc1ccc(-c2sc(-c3cc4ccccc4c4ccccc34)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C36H23BrS/c37-28-21-19-26(20-22-28)35-33(24-11-3-1-4-12-24)34(25-13-5-2-6-14-25)36(38-35)32-23-27-15-7-8-16-29(27)30-17-9-10-18-31(30)32/h1-23H
InChIKeyDUNQPOPNYKDTEE-UHFFFAOYSA-N
MW567.55 g/mol
LogP11.48
Rot. Bonds4

About 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene

2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene (PubChem CID 166509046) has the molecular formula C36H23BrS and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene
PubChem CID166509046
Molecular FormulaC36H23BrS
Molecular Weight567.55 g/mol
Exact Mass566.07
IUPAC Name2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene
SMILESBrc1ccc(-c2sc(-c3cc4ccccc4c4ccccc34)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C36H23BrS/c37-28-21-19-26(20-22-28)35-33(24-11-3-1-4-12-24)34(25-13-5-2-6-14-25)36(38-35)32-23-27-15-7-8-16-29(27)30-17-9-10-18-31(30)32/h1-23H
InChIKeyDUNQPOPNYKDTEE-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.55
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
CID 139970614
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440
2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
CID 142683584
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
2,5-dinaphthalen-1-yl-3,4-diphenylthiophene
CID 23626359
2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509376
2-(4-bromophenyl)-1,4-diphenylnaphthalene
CID 141481933
5-bromo-2,3-diphenyl-1-benzothiophene
CID 13027064
2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509255
9-(7-bromonaphthalen-2-yl)-10-phenylanthracene
CID 134391865

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene?
The IUPAC name of 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene (CID 166509046) is 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene.
What is the SMILES notation for 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene?
The canonical SMILES for 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene is Brc1ccc(-c2sc(-c3cc4ccccc4c4ccccc34)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene?
The InChIKey is DUNQPOPNYKDTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BrS/c37-28-21-19-26(20-22-28)35-33(24-11-3-1-4-12-24)34(25-13-5-2-6-14-25)36(38-35)32-23-27-15-7-8-16-29(27)30-17-9-10-18-31(30)32/h1-23H.
What are the key properties of 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene?
2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene has a molecular weight of 567.55 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene is sourced from PubChem (CID 166509046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).