2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine

C42H48BrNS — CID 58612949

IUPAC2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4cc5ccccc5s4)nc3)cc21
InChIInChI=1S/C42H48BrNS/c1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41/h13-14,17-24,27-30H,3-12,15-16,25-26H2,1-2H3
InChIKeyMFOISCSZXSUWAX-UHFFFAOYSA-N
MW678.82 g/mol
LogP14.16
Rot. Bonds16

About 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine

2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine (PubChem CID 58612949) has the molecular formula C42H48BrNS and a molecular weight of 678.82 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine
PubChem CID58612949
Molecular FormulaC42H48BrNS
Molecular Weight678.82 g/mol
Exact Mass677.27
IUPAC Name2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4cc5ccccc5s4)nc3)cc21
InChIInChI=1S/C42H48BrNS/c1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41/h13-14,17-24,27-30H,3-12,15-16,25-26H2,1-2H3
InChIKeyMFOISCSZXSUWAX-UHFFFAOYSA-N
XLogP14.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

4-Bromo-1-fluoro-2-(5-(2-pyridyl)-2-thienylmethyl)naphthalene
CID 66607871
2-[5-(4-Bromo-1-fluoronaphthalen-2-yl)thiophen-2-yl]pyridine
CID 141106928
2-(4-Tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine
CID 156199318
[3-[3-Bromo-2-(2,3,6-trifluorophenyl)thieno[2,3-c]pyridin-7-yl]naphthalen-1-yl]-trimethylgermane
CID 162482650
3-Bromo-2-(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-7-naphthalen-2-ylthieno[2,3-c]pyridine
CID 166842113
2-(1-Fluorodibenzothiophen-4-yl)-4-(2,4,6-trimethylphenyl)pyridine
CID 164711664
2-(9-Fluorodibenzothiophen-4-yl)-4-(2,4,6-trimethylphenyl)pyridine
CID 164711682
2-(7-Fluorodibenzothiophen-4-yl)-4-(2,4,6-trimethylphenyl)pyridine
CID 164711693
2-(8-Fluorodibenzothiophen-4-yl)-4-(2,4,6-trimethylphenyl)pyridine
CID 164711718
2-Dibenzothiophen-4-yl-5-fluoro-4-(2,4,6-trimethylphenyl)pyridine
CID 164711768
4-(2-Cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166573593
4-Tert-butyl-2-[7-(2,6-dimethylphenyl)-1-fluorodibenzothiophen-4-yl]pyridine
CID 166574913

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine?
The IUPAC name of 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine (CID 58612949) is 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4cc5ccccc5s4)nc3)cc21.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine?
The InChIKey is MFOISCSZXSUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48BrNS/c1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41/h13-14,17-24,27-30H,3-12,15-16,25-26H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine?
2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine has a molecular weight of 678.82 g/mol, XLogP of 14.16, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine is sourced from PubChem (CID 58612949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).