1,2-dioctyl-3-phenyl-9H-fluorene

C35H46 — CID 140695586

IUPAC1,2-dioctyl-3-phenyl-9H-fluorene
SMILESCCCCCCCCc1c(-c2ccccc2)cc2c(c1CCCCCCCC)Cc1ccccc1-2
InChIInChI=1S/C35H46/c1-3-5-7-9-11-16-24-31-32(25-17-12-10-8-6-4-2)34-26-29-22-18-19-23-30(29)35(34)27-33(31)28-20-14-13-15-21-28/h13-15,18-23,27H,3-12,16-17,24-26H2,1-2H3
InChIKeyKYPCNHKROGKCHD-UHFFFAOYSA-N
MW466.75 g/mol
LogP10.73
Rot. Bonds15

About 1,2-dioctyl-3-phenyl-9H-fluorene

1,2-dioctyl-3-phenyl-9H-fluorene (PubChem CID 140695586) has the molecular formula C35H46 and a molecular weight of 466.75 g/mol. Its IUPAC name is 1,2-dioctyl-3-phenyl-9H-fluorene.

Molecular Properties

Compound Name1,2-dioctyl-3-phenyl-9H-fluorene
PubChem CID140695586
Molecular FormulaC35H46
Molecular Weight466.75 g/mol
Exact Mass466.36
IUPAC Name1,2-dioctyl-3-phenyl-9H-fluorene
SMILESCCCCCCCCc1c(-c2ccccc2)cc2c(c1CCCCCCCC)Cc1ccccc1-2
InChIInChI=1S/C35H46/c1-3-5-7-9-11-16-24-31-32(25-17-12-10-8-6-4-2)34-26-29-22-18-19-23-30(29)35(34)27-33(31)28-20-14-13-15-21-28/h13-15,18-23,27H,3-12,16-17,24-26H2,1-2H3
InChIKeyKYPCNHKROGKCHD-UHFFFAOYSA-N
XLogP10.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 510.73
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

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CID 90984374
1,2-dihexyl-9H-fluorene
CID 22141601
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CID 57359668
1-butyl-2-decyl-9H-fluorene
CID 151429799
1,2-dioctyl-9H-fluorene;thiophene
CID 174653713
9H-fluorene;henicosane
CID 174789372
9H-fluorene;nonylbenzene
CID 161236553
3,4-dibromo-1,2-dihexyl-9H-fluorene
CID 23031046
1,2-bis(4-octadecylphenyl)-9H-fluorene
CID 150394649
2,3-dibutyl-9H-fluoren-1-amine
CID 151540812
1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene
CID 87754268
4-(9H-fluoren-1-yl)-2,6-dioctadecylphenol
CID 151971202

Frequently Asked Questions

What is the IUPAC name of 1,2-dioctyl-3-phenyl-9H-fluorene?
The IUPAC name of 1,2-dioctyl-3-phenyl-9H-fluorene (CID 140695586) is 1,2-dioctyl-3-phenyl-9H-fluorene.
What is the SMILES notation for 1,2-dioctyl-3-phenyl-9H-fluorene?
The canonical SMILES for 1,2-dioctyl-3-phenyl-9H-fluorene is CCCCCCCCc1c(-c2ccccc2)cc2c(c1CCCCCCCC)Cc1ccccc1-2.
What is the InChIKey of 1,2-dioctyl-3-phenyl-9H-fluorene?
The InChIKey is KYPCNHKROGKCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46/c1-3-5-7-9-11-16-24-31-32(25-17-12-10-8-6-4-2)34-26-29-22-18-19-23-30(29)35(34)27-33(31)28-20-14-13-15-21-28/h13-15,18-23,27H,3-12,16-17,24-26H2,1-2H3.
What are the key properties of 1,2-dioctyl-3-phenyl-9H-fluorene?
1,2-dioctyl-3-phenyl-9H-fluorene has a molecular weight of 466.75 g/mol, XLogP of 10.73, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioctyl-3-phenyl-9H-fluorene is sourced from PubChem (CID 140695586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).