3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene

C40H35Br — CID 67349188

IUPAC3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
SMILESCC(C)(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4ccccc24)-c2ccc(Br)c4cccc-3c24)cc1
InChIInChI=1S/C40H35Br/c1-39(2,3)26-18-14-24(15-19-26)34-28-10-7-8-11-29(28)35(25-16-20-27(21-17-25)40(4,5)6)38-32-22-23-33(41)30-12-9-13-31(36(30)32)37(34)38/h7-23H,1-6H3
InChIKeyHXAZVDJDQQVQSA-UHFFFAOYSA-N
MW595.62 g/mol
LogP12.33
Rot. Bonds2

About 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene

3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene (PubChem CID 67349188) has the molecular formula C40H35Br and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene.

Molecular Properties

Compound Name3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
PubChem CID67349188
Molecular FormulaC40H35Br
Molecular Weight595.62 g/mol
Exact Mass594.19
IUPAC Name3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
SMILESCC(C)(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4ccccc24)-c2ccc(Br)c4cccc-3c24)cc1
InChIInChI=1S/C40H35Br/c1-39(2,3)26-18-14-24(15-19-26)34-28-10-7-8-11-29(28)35(25-16-20-27(21-17-25)40(4,5)6)38-32-22-23-33(41)30-12-9-13-31(36(30)32)37(34)38/h7-23H,1-6H3
InChIKeyHXAZVDJDQQVQSA-UHFFFAOYSA-N
XLogP12.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene?
The IUPAC name of 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene (CID 67349188) is 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene.
What is the SMILES notation for 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene?
The canonical SMILES for 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene is CC(C)(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4ccccc24)-c2ccc(Br)c4cccc-3c24)cc1.
What is the InChIKey of 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene?
The InChIKey is HXAZVDJDQQVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Br/c1-39(2,3)26-18-14-24(15-19-26)34-28-10-7-8-11-29(28)35(25-16-20-27(21-17-25)40(4,5)6)38-32-22-23-33(41)30-12-9-13-31(36(30)32)37(34)38/h7-23H,1-6H3.
What are the key properties of 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene?
3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene has a molecular weight of 595.62 g/mol, XLogP of 12.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene is sourced from PubChem (CID 67349188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).