2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene

C51H62 — CID 59816926

IUPAC2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(C)CC)cc3)ccc2-c2ccc(-c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C51H62/c1-5-8-10-12-14-21-35-51(36-22-15-13-11-9-6-2)49-37-43(41-29-27-40(28-30-41)39(4)7-3)31-33-47(49)48-34-32-44(38-50(48)51)46-26-20-19-25-45(46)42-23-17-16-18-24-42/h16-20,23-34,37-39H,5-15,21-22,35-36H2,1-4H3
InChIKeyDTPPHUNMPDCHKK-UHFFFAOYSA-N
MW675.06 g/mol
LogP15.97
Rot. Bonds19

About 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene

2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene (PubChem CID 59816926) has the molecular formula C51H62 and a molecular weight of 675.06 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
PubChem CID59816926
Molecular FormulaC51H62
Molecular Weight675.06 g/mol
Exact Mass674.49
IUPAC Name2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(C)CC)cc3)ccc2-c2ccc(-c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C51H62/c1-5-8-10-12-14-21-35-51(36-22-15-13-11-9-6-2)49-37-43(41-29-27-40(28-30-41)39(4)7-3)31-33-47(49)48-34-32-44(38-50(48)51)46-26-20-19-25-45(46)42-23-17-16-18-24-42/h16-20,23-34,37-39H,5-15,21-22,35-36H2,1-4H3
InChIKeyDTPPHUNMPDCHKK-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.06
LogP ≤ 515.97
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

7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
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
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
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
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916
2-[3-(2,5-diphenylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]-7-methyl-9,9-dioctylfluorene
CID 123179405
2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630030
7-N-[4-[7-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-phenylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630042
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene?
The IUPAC name of 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene (CID 59816926) is 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(C)CC)cc3)ccc2-c2ccc(-c3ccccc3-c3ccccc3)cc21.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene?
The InChIKey is DTPPHUNMPDCHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62/c1-5-8-10-12-14-21-35-51(36-22-15-13-11-9-6-2)49-37-43(41-29-27-40(28-30-41)39(4)7-3)31-33-47(49)48-34-32-44(38-50(48)51)46-26-20-19-25-45(46)42-23-17-16-18-24-42/h16-20,23-34,37-39H,5-15,21-22,35-36H2,1-4H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene?
2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene has a molecular weight of 675.06 g/mol, XLogP of 15.97, 19 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)-9,9-dioctyl-7-(2-phenylphenyl)fluorene is sourced from PubChem (CID 59816926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).