5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine

C37H42BrN — CID 122679741

IUPAC5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine
SMILESCCCCCCc1cc(CCCCCC)cc(C2(C)c3ccccc3-c3ccc(-c4ccc(Br)cn4)cc32)c1
InChIInChI=1S/C37H42BrN/c1-4-6-8-10-14-27-22-28(15-11-9-7-5-2)24-30(23-27)37(3)34-17-13-12-16-32(34)33-20-18-29(25-35(33)37)36-21-19-31(38)26-39-36/h12-13,16-26H,4-11,14-15H2,1-3H3
InChIKeyRELSKFJIRWRUKE-UHFFFAOYSA-N
MW580.65 g/mol
LogP11.09
Rot. Bonds12

About 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine

5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine (PubChem CID 122679741) has the molecular formula C37H42BrN and a molecular weight of 580.65 g/mol. Its IUPAC name is 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine
PubChem CID122679741
Molecular FormulaC37H42BrN
Molecular Weight580.65 g/mol
Exact Mass579.25
IUPAC Name5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine
SMILESCCCCCCc1cc(CCCCCC)cc(C2(C)c3ccccc3-c3ccc(-c4ccc(Br)cn4)cc32)c1
InChIInChI=1S/C37H42BrN/c1-4-6-8-10-14-27-22-28(15-11-9-7-5-2)24-30(23-27)37(3)34-17-13-12-16-32(34)33-20-18-29(25-35(33)37)36-21-19-31(38)26-39-36/h12-13,16-26H,4-11,14-15H2,1-3H3
InChIKeyRELSKFJIRWRUKE-UHFFFAOYSA-N
XLogP11.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 145332549
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
5-bromo-2-(3-fluoro-4-hexylphenyl)pyridine
CID 139662086
2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
CID 90191586
2-(4-bromophenyl)-9-methyl-9-octylfluorene
CID 134581594
1-bromo-9-(3,5-dihexylphenyl)fluoren-9-ol
CID 174692034
5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine
CID 163974991
2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine
CID 140941428
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine?
The IUPAC name of 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine (CID 122679741) is 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine.
What is the SMILES notation for 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine?
The canonical SMILES for 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine is CCCCCCc1cc(CCCCCC)cc(C2(C)c3ccccc3-c3ccc(-c4ccc(Br)cn4)cc32)c1.
What is the InChIKey of 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine?
The InChIKey is RELSKFJIRWRUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BrN/c1-4-6-8-10-14-27-22-28(15-11-9-7-5-2)24-30(23-27)37(3)34-17-13-12-16-32(34)33-20-18-29(25-35(33)37)36-21-19-31(38)26-39-36/h12-13,16-26H,4-11,14-15H2,1-3H3.
What are the key properties of 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine?
5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine has a molecular weight of 580.65 g/mol, XLogP of 11.09, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine is sourced from PubChem (CID 122679741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).