3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one

C34H20O2 — CID 5172292

IUPAC3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one
SMILESO=C1c2ccccc2C2CC=C(c3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c32
InChIInChI=1S/C34H20O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-17,26H,18H2
InChIKeySTCQYGIJOXODJR-UHFFFAOYSA-N
MW460.53 g/mol
LogP7.56
Rot. Bonds1

About 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one

3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one (PubChem CID 5172292) has the molecular formula C34H20O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one.

Molecular Properties

Compound Name3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one
PubChem CID5172292
Molecular FormulaC34H20O2
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one
SMILESO=C1c2ccccc2C2CC=C(c3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c32
InChIInChI=1S/C34H20O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-17,26H,18H2
InChIKeySTCQYGIJOXODJR-UHFFFAOYSA-N
XLogP7.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one?
The IUPAC name of 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one (CID 5172292) is 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one.
What is the SMILES notation for 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one?
The canonical SMILES for 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one is O=C1c2ccccc2C2CC=C(c3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c32.
What is the InChIKey of 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one?
The InChIKey is STCQYGIJOXODJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O2/c35-33-27-9-3-1-7-19(27)25-17-15-21(23-11-5-13-29(33)31(23)25)22-16-18-26-20-8-2-4-10-28(20)34(36)30-14-6-12-24(22)32(26)30/h1-17,26H,18H2.
What are the key properties of 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one?
3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one has a molecular weight of 460.53 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-1,11b-dihydrobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one is sourced from PubChem (CID 5172292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).