6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one

C33H37NO2 — CID 134376135

IUPAC6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)c1c(CC3=CC=CCC3)cc3ccccc3c1C2=O
InChIInChI=1S/C33H37NO2/c1-5-34(6-2)18-19-36-26-16-17-28-29(22-26)33(3,4)31-25(20-23-12-8-7-9-13-23)21-24-14-10-11-15-27(24)30(31)32(28)35/h7-8,10-12,14-17,21-22H,5-6,9,13,18-20H2,1-4H3
InChIKeyICPLMEJQLKFTCI-UHFFFAOYSA-N
MW479.66 g/mol
LogP7.25
Rot. Bonds8

About 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one

6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one (PubChem CID 134376135) has the molecular formula C33H37NO2 and a molecular weight of 479.66 g/mol. Its IUPAC name is 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one.

Molecular Properties

Compound Name6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one
PubChem CID134376135
Molecular FormulaC33H37NO2
Molecular Weight479.66 g/mol
Exact Mass479.28
IUPAC Name6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)c1c(CC3=CC=CCC3)cc3ccccc3c1C2=O
InChIInChI=1S/C33H37NO2/c1-5-34(6-2)18-19-36-26-16-17-28-29(22-26)33(3,4)31-25(20-23-12-8-7-9-13-23)21-24-14-10-11-15-27(24)30(31)32(28)35/h7-8,10-12,14-17,21-22H,5-6,9,13,18-20H2,1-4H3
InChIKeyICPLMEJQLKFTCI-UHFFFAOYSA-N
XLogP7.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one?
The IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one (CID 134376135) is 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one.
What is the SMILES notation for 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one?
The canonical SMILES for 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one is CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1c(CC3=CC=CCC3)cc3ccccc3c1C2=O.
What is the InChIKey of 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one?
The InChIKey is ICPLMEJQLKFTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO2/c1-5-34(6-2)18-19-36-26-16-17-28-29(22-26)33(3,4)31-25(20-23-12-8-7-9-13-23)21-24-14-10-11-15-27(24)30(31)32(28)35/h7-8,10-12,14-17,21-22H,5-6,9,13,18-20H2,1-4H3.
What are the key properties of 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one?
6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one has a molecular weight of 479.66 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,3-dien-1-ylmethyl)-9-[2-(diethylamino)ethoxy]-7,7-dimethylbenzo[a]anthracen-12-one is sourced from PubChem (CID 134376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).