9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene

C67H86 — CID 140680477

IUPAC9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene
SMILESCCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(-c4c(C)cc(C)cc4C)ccc3-c3ccc(-c4c(C)cc(C)cc4C)cc32)c1
InChIInChI=1S/C67H86/c1-11-15-19-23-27-53-39-54(28-24-20-16-12-2)42-59(41-53)67(60-43-55(29-25-21-17-13-3)40-56(44-60)30-26-22-18-14-4)63-45-57(65-49(7)35-47(5)36-50(65)8)31-33-61(63)62-34-32-58(46-64(62)67)66-51(9)37-48(6)38-52(66)10/h31-46H,11-30H2,1-10H3
InChIKeyVPUFSHQFPXQBCQ-UHFFFAOYSA-N
MW891.42 g/mol
LogP19.73
Rot. Bonds24

About 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene

9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene (PubChem CID 140680477) has the molecular formula C67H86 and a molecular weight of 891.42 g/mol. Its IUPAC name is 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene.

Molecular Properties

Compound Name9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene
PubChem CID140680477
Molecular FormulaC67H86
Molecular Weight891.42 g/mol
Exact Mass890.67
IUPAC Name9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene
SMILESCCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(-c4c(C)cc(C)cc4C)ccc3-c3ccc(-c4c(C)cc(C)cc4C)cc32)c1
InChIInChI=1S/C67H86/c1-11-15-19-23-27-53-39-54(28-24-20-16-12-2)42-59(41-53)67(60-43-55(29-25-21-17-13-3)40-56(44-60)30-26-22-18-14-4)63-45-57(65-49(7)35-47(5)36-50(65)8)31-33-61(63)62-34-32-58(46-64(62)67)66-51(9)37-48(6)38-52(66)10/h31-46H,11-30H2,1-10H3
InChIKeyVPUFSHQFPXQBCQ-UHFFFAOYSA-N
XLogP19.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.42
LogP ≤ 519.73
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
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
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
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
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
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
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dimethylfluorene;9,9-bis(3,5-dihexylphenyl)-2,7-dimethylfluorene;2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 159912719
2,7-dibromo-9-(3-hexyl-5-methylphenyl)fluoren-9-ol
CID 134368344
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
9,9-bis(3,5-diethylphenyl)-2,7-dimethylfluorene
CID 123424959
2-heptyl-1,3,5-trimethylbenzene
CID 91176517

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene?
The IUPAC name of 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene (CID 140680477) is 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene.
What is the SMILES notation for 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene?
The canonical SMILES for 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene is CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc(-c4c(C)cc(C)cc4C)ccc3-c3ccc(-c4c(C)cc(C)cc4C)cc32)c1.
What is the InChIKey of 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene?
The InChIKey is VPUFSHQFPXQBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H86/c1-11-15-19-23-27-53-39-54(28-24-20-16-12-2)42-59(41-53)67(60-43-55(29-25-21-17-13-3)40-56(44-60)30-26-22-18-14-4)63-45-57(65-49(7)35-47(5)36-50(65)8)31-33-61(63)62-34-32-58(46-64(62)67)66-51(9)37-48(6)38-52(66)10/h31-46H,11-30H2,1-10H3.
What are the key properties of 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene?
9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene has a molecular weight of 891.42 g/mol, XLogP of 19.73, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene is sourced from PubChem (CID 140680477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).