1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one

C29H20O — CID 173172776

IUPAC1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one
SMILESO=C1C=Cc2c(ccc3ccccc23)C1C1=CC2C=CC=CC2=c2ccccc2=C1
InChIInChI=1S/C29H20O/c30-28-16-15-26-23-10-4-1-7-19(23)13-14-27(26)29(28)22-17-20-8-2-5-11-24(20)25-12-6-3-9-21(25)18-22/h1-18,20,29H
InChIKeyDQHAMMHQUFBIEW-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.83
Rot. Bonds1

About 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one

1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one (PubChem CID 173172776) has the molecular formula C29H20O and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one.

Molecular Properties

Compound Name1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one
PubChem CID173172776
Molecular FormulaC29H20O
Molecular Weight384.48 g/mol
Exact Mass384.15
IUPAC Name1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one
SMILESO=C1C=Cc2c(ccc3ccccc23)C1C1=CC2C=CC=CC2=c2ccccc2=C1
InChIInChI=1S/C29H20O/c30-28-16-15-26-23-10-4-1-7-19(23)13-14-27(26)29(28)22-17-20-8-2-5-11-24(20)25-12-6-3-9-21(25)18-22/h1-18,20,29H
InChIKeyDQHAMMHQUFBIEW-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one?
The IUPAC name of 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one (CID 173172776) is 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one.
What is the SMILES notation for 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one?
The canonical SMILES for 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one is O=C1C=Cc2c(ccc3ccccc23)C1C1=CC2C=CC=CC2=c2ccccc2=C1.
What is the InChIKey of 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one?
The InChIKey is DQHAMMHQUFBIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O/c30-28-16-15-26-23-10-4-1-7-19(23)13-14-27(26)29(28)22-17-20-8-2-5-11-24(20)25-12-6-3-9-21(25)18-22/h1-18,20,29H.
What are the key properties of 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one?
1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one has a molecular weight of 384.48 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-tricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaenyl)-1H-phenanthren-2-one is sourced from PubChem (CID 173172776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).