3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one

C31H22O2 — CID 164687206

IUPAC3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one
SMILESO=C1OC(c2ccccc2)C(=C=C2c3ccccc3CCc3ccccc32)c2ccccc21
InChIInChI=1S/C31H22O2/c32-31-27-17-9-8-16-26(27)29(30(33-31)23-12-2-1-3-13-23)20-28-24-14-6-4-10-21(24)18-19-22-11-5-7-15-25(22)28/h1-17,30H,18-19H2
InChIKeyRDPRXKQOVWWHHH-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.81
Rot. Bonds1

About 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one

3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one (PubChem CID 164687206) has the molecular formula C31H22O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one.

Molecular Properties

Compound Name3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one
PubChem CID164687206
Molecular FormulaC31H22O2
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one
SMILESO=C1OC(c2ccccc2)C(=C=C2c3ccccc3CCc3ccccc32)c2ccccc21
InChIInChI=1S/C31H22O2/c32-31-27-17-9-8-16-26(27)29(30(33-31)23-12-2-1-3-13-23)20-28-24-14-6-4-10-21(24)18-19-22-11-5-7-15-25(22)28/h1-17,30H,18-19H2
InChIKeyRDPRXKQOVWWHHH-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one?
The IUPAC name of 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one (CID 164687206) is 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one.
What is the SMILES notation for 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one?
The canonical SMILES for 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one is O=C1OC(c2ccccc2)C(=C=C2c3ccccc3CCc3ccccc32)c2ccccc21.
What is the InChIKey of 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one?
The InChIKey is RDPRXKQOVWWHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O2/c32-31-27-17-9-8-16-26(27)29(30(33-31)23-12-2-1-3-13-23)20-28-24-14-6-4-10-21(24)18-19-22-11-5-7-15-25(22)28/h1-17,30H,18-19H2.
What are the key properties of 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one?
3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one has a molecular weight of 426.52 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethylidene)isochromen-1-one is sourced from PubChem (CID 164687206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).