9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene

C48H42 — CID 102588181

IUPAC9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene
SMILESCCCCc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccccc3)c3c(c2-c2ccccc2)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C48H42/c1-5-6-15-32-24-26-36(27-25-32)42-43(37-28-30-38(31-29-37)48(2,3)4)45(35-18-11-8-12-19-35)47-40-23-14-21-33-20-13-22-39(41(33)40)46(47)44(42)34-16-9-7-10-17-34/h7-14,16-31H,5-6,15H2,1-4H3
InChIKeyFBPKQEBOBAPIRB-UHFFFAOYSA-N
MW618.86 g/mol
LogP13.80
Rot. Bonds7

About 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene

9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene (PubChem CID 102588181) has the molecular formula C48H42 and a molecular weight of 618.86 g/mol. Its IUPAC name is 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene.

Molecular Properties

Compound Name9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene
PubChem CID102588181
Molecular FormulaC48H42
Molecular Weight618.86 g/mol
Exact Mass618.33
IUPAC Name9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene
SMILESCCCCc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccccc3)c3c(c2-c2ccccc2)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C48H42/c1-5-6-15-32-24-26-36(27-25-32)42-43(37-28-30-38(31-29-37)48(2,3)4)45(35-18-11-8-12-19-35)47-40-23-14-21-33-20-13-22-39(41(33)40)46(47)44(42)34-16-9-7-10-17-34/h7-14,16-31H,5-6,15H2,1-4H3
InChIKeyFBPKQEBOBAPIRB-UHFFFAOYSA-N
XLogP13.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene?
The IUPAC name of 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene (CID 102588181) is 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene.
What is the SMILES notation for 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene?
The canonical SMILES for 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene is CCCCc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccccc3)c3c(c2-c2ccccc2)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene?
The InChIKey is FBPKQEBOBAPIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42/c1-5-6-15-32-24-26-36(27-25-32)42-43(37-28-30-38(31-29-37)48(2,3)4)45(35-18-11-8-12-19-35)47-40-23-14-21-33-20-13-22-39(41(33)40)46(47)44(42)34-16-9-7-10-17-34/h7-14,16-31H,5-6,15H2,1-4H3.
What are the key properties of 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene?
9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene has a molecular weight of 618.86 g/mol, XLogP of 13.80, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butylphenyl)-8-(4-tert-butylphenyl)-7,10-diphenylfluoranthene is sourced from PubChem (CID 102588181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).