1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one

C29H30O — CID 174427801

IUPAC1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one
SMILESC=CCc1cccc2c1Cc1c(CC=C)c(CC=C)c(CC=C)c(CC=C)c1C2=O
InChIInChI=1S/C29H30O/c1-6-12-20-17-11-18-25-26(20)19-27-23(15-9-4)21(13-7-2)22(14-8-3)24(16-10-5)28(27)29(25)30/h6-11,17-18H,1-5,12-16,19H2
InChIKeyBWTSKPCGPPERTE-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.46
Rot. Bonds10

About 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one

1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one (PubChem CID 174427801) has the molecular formula C29H30O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one
PubChem CID174427801
Molecular FormulaC29H30O
Molecular Weight394.56 g/mol
Exact Mass394.23
IUPAC Name1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one
SMILESC=CCc1cccc2c1Cc1c(CC=C)c(CC=C)c(CC=C)c(CC=C)c1C2=O
InChIInChI=1S/C29H30O/c1-6-12-20-17-11-18-25-26(20)19-27-23(15-9-4)21(13-7-2)22(14-8-3)24(16-10-5)28(27)29(25)30/h6-11,17-18H,1-5,12-16,19H2
InChIKeyBWTSKPCGPPERTE-UHFFFAOYSA-N
XLogP6.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one?
The IUPAC name of 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one (CID 174427801) is 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one.
What is the SMILES notation for 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one?
The canonical SMILES for 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one is C=CCc1cccc2c1Cc1c(CC=C)c(CC=C)c(CC=C)c(CC=C)c1C2=O.
What is the InChIKey of 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one?
The InChIKey is BWTSKPCGPPERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O/c1-6-12-20-17-11-18-25-26(20)19-27-23(15-9-4)21(13-7-2)22(14-8-3)24(16-10-5)28(27)29(25)30/h6-11,17-18H,1-5,12-16,19H2.
What are the key properties of 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one?
1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one has a molecular weight of 394.56 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one is sourced from PubChem (CID 174427801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).