2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene

C43H50O2 — CID 58382993

IUPAC2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene
SMILESC=CCOCCCCCC1(CCCCCOCC=C)c2cc(Cc3ccccc3)ccc2-c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C43H50O2/c1-3-27-44-29-15-7-13-25-43(26-14-8-16-30-45-28-4-2)41-33-37(31-35-17-9-5-10-18-35)21-23-39(41)40-24-22-38(34-42(40)43)32-36-19-11-6-12-20-36/h3-6,9-12,17-24,33-34H,1-2,7-8,13-16,25-32H2
InChIKeyOVLYINFBSFQGBS-UHFFFAOYSA-N
MW598.87 g/mol
LogP10.66
Rot. Bonds20

About 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene

2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene (PubChem CID 58382993) has the molecular formula C43H50O2 and a molecular weight of 598.87 g/mol. Its IUPAC name is 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene.

Molecular Properties

Compound Name2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene
PubChem CID58382993
Molecular FormulaC43H50O2
Molecular Weight598.87 g/mol
Exact Mass598.38
IUPAC Name2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene
SMILESC=CCOCCCCCC1(CCCCCOCC=C)c2cc(Cc3ccccc3)ccc2-c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C43H50O2/c1-3-27-44-29-15-7-13-25-43(26-14-8-16-30-45-28-4-2)41-33-37(31-35-17-9-5-10-18-35)21-23-39(41)40-24-22-38(34-42(40)43)32-36-19-11-6-12-20-36/h3-6,9-12,17-24,33-34H,1-2,7-8,13-16,25-32H2
InChIKeyOVLYINFBSFQGBS-UHFFFAOYSA-N
XLogP10.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene?
The IUPAC name of 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene (CID 58382993) is 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene.
What is the SMILES notation for 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene?
The canonical SMILES for 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene is C=CCOCCCCCC1(CCCCCOCC=C)c2cc(Cc3ccccc3)ccc2-c2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene?
The InChIKey is OVLYINFBSFQGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O2/c1-3-27-44-29-15-7-13-25-43(26-14-8-16-30-45-28-4-2)41-33-37(31-35-17-9-5-10-18-35)21-23-39(41)40-24-22-38(34-42(40)43)32-36-19-11-6-12-20-36/h3-6,9-12,17-24,33-34H,1-2,7-8,13-16,25-32H2.
What are the key properties of 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene?
2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene has a molecular weight of 598.87 g/mol, XLogP of 10.66, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibenzyl-9,9-bis(5-prop-2-enoxypentyl)fluorene is sourced from PubChem (CID 58382993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).