11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene

C43H48 — CID 140661819

IUPAC11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(C)ccc3-c3ccc4cc(C)ccc4c32)cc1
InChIInChI=1S/C43H48/c1-5-7-9-11-13-33-17-22-36(23-18-33)43(37-24-19-34(20-25-37)14-12-10-8-6-2)41-30-32(4)16-27-39(41)40-28-21-35-29-31(3)15-26-38(35)42(40)43/h15-30H,5-14H2,1-4H3
InChIKeyGBEJKNLNISQUAQ-UHFFFAOYSA-N
MW564.86 g/mol
LogP12.07
Rot. Bonds12

About 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene

11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene (PubChem CID 140661819) has the molecular formula C43H48 and a molecular weight of 564.86 g/mol. Its IUPAC name is 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene.

Molecular Properties

Compound Name11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene
PubChem CID140661819
Molecular FormulaC43H48
Molecular Weight564.86 g/mol
Exact Mass564.38
IUPAC Name11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(C)ccc3-c3ccc4cc(C)ccc4c32)cc1
InChIInChI=1S/C43H48/c1-5-7-9-11-13-33-17-22-36(23-18-33)43(37-24-19-34(20-25-37)14-12-10-8-6-2)41-30-32(4)16-27-39(41)40-28-21-35-29-31(3)15-26-38(35)42(40)43/h15-30H,5-14H2,1-4H3
InChIKeyGBEJKNLNISQUAQ-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
CID 123955515
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
1-N-(4-butylphenyl)-4-N-[4-[9-[4-(4-butylphenyl)phenyl]-2,7-dimethylfluoren-9-yl]phenyl]-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 59480577
9-[4-[9,9-bis(4-hexylphenyl)-7-[4-[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene
CID 163597149
CID 58556141
CID 58556141
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267

Frequently Asked Questions

What is the IUPAC name of 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene?
The IUPAC name of 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene (CID 140661819) is 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene.
What is the SMILES notation for 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene?
The canonical SMILES for 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(C)ccc3-c3ccc4cc(C)ccc4c32)cc1.
What is the InChIKey of 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene?
The InChIKey is GBEJKNLNISQUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48/c1-5-7-9-11-13-33-17-22-36(23-18-33)43(37-24-19-34(20-25-37)14-12-10-8-6-2)41-30-32(4)16-27-39(41)40-28-21-35-29-31(3)15-26-38(35)42(40)43/h15-30H,5-14H2,1-4H3.
What are the key properties of 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene?
11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene has a molecular weight of 564.86 g/mol, XLogP of 12.07, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene is sourced from PubChem (CID 140661819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).