2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene

C45H48 — CID 155614214

IUPAC2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene
SMILESC=CCCCCCCC1(c2cc(C)ccc2C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(C(C)CC)cc3)cc21
InChIInChI=1S/C45H48/c1-6-8-9-10-11-15-28-45(42-29-32(3)18-19-34(42)5)43-30-38(36-16-13-12-14-17-36)24-26-40(43)41-27-25-39(31-44(41)45)37-22-20-35(21-23-37)33(4)7-2/h6,12-14,16-27,29-31,33H,1,7-11,15,28H2,2-5H3
InChIKeyCQPSKWZLCVOWSH-UHFFFAOYSA-N
MW588.88 g/mol
LogP12.99
Rot. Bonds12

About 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene

2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene (PubChem CID 155614214) has the molecular formula C45H48 and a molecular weight of 588.88 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene
PubChem CID155614214
Molecular FormulaC45H48
Molecular Weight588.88 g/mol
Exact Mass588.38
IUPAC Name2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene
SMILESC=CCCCCCCC1(c2cc(C)ccc2C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(C(C)CC)cc3)cc21
InChIInChI=1S/C45H48/c1-6-8-9-10-11-15-28-45(42-29-32(3)18-19-34(42)5)43-30-38(36-16-13-12-14-17-36)24-26-40(43)41-27-25-39(31-44(41)45)37-22-20-35(21-23-37)33(4)7-2/h6,12-14,16-27,29-31,33H,1,7-11,15,28H2,2-5H3
InChIKeyCQPSKWZLCVOWSH-UHFFFAOYSA-N
XLogP12.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enylfluorene
CID 155614174
2-(4-butan-2-ylphenyl)-9-but-3-enyl-9-(2,5-dimethylphenyl)-7-phenylfluorene
CID 155614191
2-(4-butan-2-ylphenyl)-9-(4-tert-butylphenyl)-9-oct-7-enylfluorene;2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enylfluorene;2-(4-butan-2-ylphenyl)-9-(4-methylphenyl)-9-oct-7-enylfluorene;[4-[2-(4-butan-2-ylphenyl)-9-oct-7-enylfluoren-9-yl]phenyl]-trimethylsilane;2-(4-butan-2-ylphenyl)-9-octyl-9-phenylfluorene
CID 158112944
N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline
CID 88559551
2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
CID 59816926
N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline;N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 157390320
7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
4-butan-2-yl-1,2-bis[3-(3-methylphenyl)phenyl]benzene;1-methyl-3,5-bis[3-(3-methylphenyl)phenyl]benzene;2-methyl-1,4-bis[3-(3-methylphenyl)phenyl]benzene;1-methyl-3,5-bis[3-(3-methylphenyl)-5-phenylphenyl]benzene;1-methyl-3,5-bis[3-(4-methylphenyl)-5-phenylphenyl]benzene;1-[2-methyl-4-[3-(3-methylphenyl)-5-phenylphenyl]phenyl]-3-(3-methylphenyl)-5-phenylbenzene
CID 161054987
[3-[7-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-(1H-pyrrol-2-yl)methanone
CID 59302115
N-(4-butan-2-ylphenyl)-N-[4-[4-(2,4-dimethylphenyl)-3-methylphenyl]phenyl]-4-methylaniline
CID 58720503
7-N-[4-(7-butan-2-yl-9,9-dimethylfluoren-2-yl)phenyl]-2-N-[4-(9,9-dioctylfluoren-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 129302630

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene?
The IUPAC name of 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene (CID 155614214) is 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene is C=CCCCCCCC1(c2cc(C)ccc2C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(C(C)CC)cc3)cc21.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene?
The InChIKey is CQPSKWZLCVOWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48/c1-6-8-9-10-11-15-28-45(42-29-32(3)18-19-34(42)5)43-30-38(36-16-13-12-14-17-36)24-26-40(43)41-27-25-39(31-44(41)45)37-22-20-35(21-23-37)33(4)7-2/h6,12-14,16-27,29-31,33H,1,7-11,15,28H2,2-5H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene?
2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene has a molecular weight of 588.88 g/mol, XLogP of 12.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene is sourced from PubChem (CID 155614214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).