1,2-bis(4-octadecylphenyl)-9H-fluorene

C61H90 — CID 150394649

IUPAC1,2-bis(4-octadecylphenyl)-9H-fluorene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc3c(c2-c2ccc(CCCCCCCCCCCCCCCCCC)cc2)Cc2ccccc2-3)cc1
InChIInChI=1S/C61H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-52-41-45-54(46-42-52)58-49-50-59-57-40-36-35-39-56(57)51-60(59)61(58)55-47-43-53(44-48-55)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-50H,3-34,37-38,51H2,1-2H3
InChIKeyHCLKBVNHXFTKLH-UHFFFAOYSA-N
MW823.39 g/mol
LogP20.20
Rot. Bonds36

About 1,2-bis(4-octadecylphenyl)-9H-fluorene

1,2-bis(4-octadecylphenyl)-9H-fluorene (PubChem CID 150394649) has the molecular formula C61H90 and a molecular weight of 823.39 g/mol. Its IUPAC name is 1,2-bis(4-octadecylphenyl)-9H-fluorene.

Molecular Properties

Compound Name1,2-bis(4-octadecylphenyl)-9H-fluorene
PubChem CID150394649
Molecular FormulaC61H90
Molecular Weight823.39 g/mol
Exact Mass822.70
IUPAC Name1,2-bis(4-octadecylphenyl)-9H-fluorene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc3c(c2-c2ccc(CCCCCCCCCCCCCCCCCC)cc2)Cc2ccccc2-3)cc1
InChIInChI=1S/C61H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-52-41-45-54(46-42-52)58-49-50-59-57-40-36-35-39-56(57)51-60(59)61(58)55-47-43-53(44-48-55)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-50H,3-34,37-38,51H2,1-2H3
InChIKeyHCLKBVNHXFTKLH-UHFFFAOYSA-N
XLogP20.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.39
LogP ≤ 520.20
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

1,2-bis(4-ethylphenyl)-9H-fluorene
CID 151520467
9H-fluorene;nonylbenzene
CID 161236553
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
2-butyl-1-phenyl-9H-fluorene
CID 154085968
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
1,4-bis(4-ethylphenyl)-9H-fluorene
CID 101426750
3-docosyl-9H-fluorene
CID 141425169
2-(9H-fluoren-1-yl)-4-nonylphenol
CID 152722460
4-[1-(4-aminophenyl)-9H-fluoren-2-yl]aniline
CID 19793996
1,2-dihexyl-9H-fluorene
CID 22141601

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-octadecylphenyl)-9H-fluorene?
The IUPAC name of 1,2-bis(4-octadecylphenyl)-9H-fluorene (CID 150394649) is 1,2-bis(4-octadecylphenyl)-9H-fluorene.
What is the SMILES notation for 1,2-bis(4-octadecylphenyl)-9H-fluorene?
The canonical SMILES for 1,2-bis(4-octadecylphenyl)-9H-fluorene is CCCCCCCCCCCCCCCCCCc1ccc(-c2ccc3c(c2-c2ccc(CCCCCCCCCCCCCCCCCC)cc2)Cc2ccccc2-3)cc1.
What is the InChIKey of 1,2-bis(4-octadecylphenyl)-9H-fluorene?
The InChIKey is HCLKBVNHXFTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-52-41-45-54(46-42-52)58-49-50-59-57-40-36-35-39-56(57)51-60(59)61(58)55-47-43-53(44-48-55)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-50H,3-34,37-38,51H2,1-2H3.
What are the key properties of 1,2-bis(4-octadecylphenyl)-9H-fluorene?
1,2-bis(4-octadecylphenyl)-9H-fluorene has a molecular weight of 823.39 g/mol, XLogP of 20.20, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-octadecylphenyl)-9H-fluorene is sourced from PubChem (CID 150394649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).