[3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate

C59H38O4 — CID 177344454

IUPAC[3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(C2(c3cccc(OC(=O)c4cccc5ccccc45)c3-c3ccccc3)c3ccccc3-c3ccccc32)c1-c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C59H38O4/c60-57(47-31-15-25-39-19-7-9-27-43(39)47)62-53-37-17-35-51(55(53)41-21-3-1-4-22-41)59(49-33-13-11-29-45(49)46-30-12-14-34-50(46)59)52-36-18-38-54(56(52)42-23-5-2-6-24-42)63-58(61)48-32-16-26-40-20-8-10-28-44(40)48/h1-38H
InChIKeyPBHKCQCXOHJYAR-UHFFFAOYSA-N
MW810.95 g/mol
LogP14.13
Rot. Bonds8

About [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate

[3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate (PubChem CID 177344454) has the molecular formula C59H38O4 and a molecular weight of 810.95 g/mol. Its IUPAC name is [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate
PubChem CID177344454
Molecular FormulaC59H38O4
Molecular Weight810.95 g/mol
Exact Mass810.28
IUPAC Name[3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(C2(c3cccc(OC(=O)c4cccc5ccccc45)c3-c3ccccc3)c3ccccc3-c3ccccc32)c1-c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C59H38O4/c60-57(47-31-15-25-39-19-7-9-27-43(39)47)62-53-37-17-35-51(55(53)41-21-3-1-4-22-41)59(49-33-13-11-29-45(49)46-30-12-14-34-50(46)59)52-36-18-38-54(56(52)42-23-5-2-6-24-42)63-58(61)48-32-16-26-40-20-8-10-28-44(40)48/h1-38H
InChIKeyPBHKCQCXOHJYAR-UHFFFAOYSA-N
XLogP14.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate?
The IUPAC name of [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate (CID 177344454) is [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate is O=C(Oc1cccc(C2(c3cccc(OC(=O)c4cccc5ccccc45)c3-c3ccccc3)c3ccccc3-c3ccccc32)c1-c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate?
The InChIKey is PBHKCQCXOHJYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38O4/c60-57(47-31-15-25-39-19-7-9-27-43(39)47)62-53-37-17-35-51(55(53)41-21-3-1-4-22-41)59(49-33-13-11-29-45(49)46-30-12-14-34-50(46)59)52-36-18-38-54(56(52)42-23-5-2-6-24-42)63-58(61)48-32-16-26-40-20-8-10-28-44(40)48/h1-38H.
What are the key properties of [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate?
[3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate has a molecular weight of 810.95 g/mol, XLogP of 14.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[3-(naphthalene-1-carbonyloxy)-2-phenylphenyl]fluoren-9-yl]-2-phenylphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 177344454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).