3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline

C45H45BrN2 — CID 59615537

IUPAC3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
SMILESCCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5cn4)c3)cc21
InChIInChI=1S/C45H45BrN2/c1-3-5-7-14-24-45(25-15-8-6-4-2)40-26-34(20-22-38(40)39-23-21-37(46)30-41(39)45)36-28-42(32-16-10-9-11-17-32)48-44(29-36)43-27-33-18-12-13-19-35(33)31-47-43/h9-13,16-23,26-31H,3-8,14-15,24-25H2,1-2H3
InChIKeyIZSIHYYDACNSEB-UHFFFAOYSA-N
MW693.77 g/mol
LogP13.60
Rot. Bonds13

About 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline

3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline (PubChem CID 59615537) has the molecular formula C45H45BrN2 and a molecular weight of 693.77 g/mol. Its IUPAC name is 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
PubChem CID59615537
Molecular FormulaC45H45BrN2
Molecular Weight693.77 g/mol
Exact Mass692.28
IUPAC Name3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
SMILESCCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5cn4)c3)cc21
InChIInChI=1S/C45H45BrN2/c1-3-5-7-14-24-45(25-15-8-6-4-2)40-26-34(20-22-38(40)39-23-21-37(46)30-41(39)45)36-28-42(32-16-10-9-11-17-32)48-44(29-36)43-27-33-18-12-13-19-35(33)31-47-43/h9-13,16-23,26-31H,3-8,14-15,24-25H2,1-2H3
InChIKeyIZSIHYYDACNSEB-UHFFFAOYSA-N
XLogP13.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline (CID 59615537) is 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline is CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5cn4)c3)cc21.
What is the InChIKey of 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
The InChIKey is IZSIHYYDACNSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45BrN2/c1-3-5-7-14-24-45(25-15-8-6-4-2)40-26-34(20-22-38(40)39-23-21-37(46)30-41(39)45)36-28-42(32-16-10-9-11-17-32)48-44(29-36)43-27-33-18-12-13-19-35(33)31-47-43/h9-13,16-23,26-31H,3-8,14-15,24-25H2,1-2H3.
What are the key properties of 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline has a molecular weight of 693.77 g/mol, XLogP of 13.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59615537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).