1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone

C36H30O5 — CID 3392783

IUPAC1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone
SMILESCOc1cc2c(C(C)=O)c3cc(-c4ccccc4)c4cc(OC)c(OC)cc4c3c(-c3ccccc3)c2cc1OC
InChIInChI=1S/C36H30O5/c1-21(37)34-27-19-32(40-4)33(41-5)20-28(27)35(23-14-10-7-11-15-23)36-26-18-31(39-3)30(38-2)17-25(26)24(16-29(34)36)22-12-8-6-9-13-22/h6-20H,1-5H3
InChIKeyLBGNKCZQRJTFKE-UHFFFAOYSA-N
MW542.63 g/mol
LogP8.72
Rot. Bonds7

About 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone

1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone (PubChem CID 3392783) has the molecular formula C36H30O5 and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone
PubChem CID3392783
Molecular FormulaC36H30O5
Molecular Weight542.63 g/mol
Exact Mass542.21
IUPAC Name1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone
SMILESCOc1cc2c(C(C)=O)c3cc(-c4ccccc4)c4cc(OC)c(OC)cc4c3c(-c3ccccc3)c2cc1OC
InChIInChI=1S/C36H30O5/c1-21(37)34-27-19-32(40-4)33(41-5)20-28(27)35(23-14-10-7-11-15-23)36-26-18-31(39-3)30(38-2)17-25(26)24(16-29(34)36)22-12-8-6-9-13-22/h6-20H,1-5H3
InChIKeyLBGNKCZQRJTFKE-UHFFFAOYSA-N
XLogP8.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
1-(4,6-dimethoxy-3-phenyl-1H-indol-7-yl)ethanone
CID 11822552
1,2,4-trimethoxy-5-phenylbenzene
CID 18788699
(6,7-dimethoxy-2-phenylnaphthalen-1-yl)-phenylmethanone
CID 102192327
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
6,7-dimethoxy-3-phenylquinoline-4-carboxylic acid
CID 18788641
2,2,2-trifluoro-1-[5-methoxy-6-phenyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 130400078
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
6,7-dimethoxy-N-methyl-3,4-diphenylnaphthalen-1-amine
CID 56698567
methyl (2,3,4,6-tetraphenylphenyl) carbonate
CID 121311415
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone?
The IUPAC name of 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone (CID 3392783) is 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone.
What is the SMILES notation for 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone?
The canonical SMILES for 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone is COc1cc2c(C(C)=O)c3cc(-c4ccccc4)c4cc(OC)c(OC)cc4c3c(-c3ccccc3)c2cc1OC.
What is the InChIKey of 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone?
The InChIKey is LBGNKCZQRJTFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O5/c1-21(37)34-27-19-32(40-4)33(41-5)20-28(27)35(23-14-10-7-11-15-23)36-26-18-31(39-3)30(38-2)17-25(26)24(16-29(34)36)22-12-8-6-9-13-22/h6-20H,1-5H3.
What are the key properties of 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone?
1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone has a molecular weight of 542.63 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,9,10-tetramethoxy-5,12-diphenylbenzo[a]anthracen-7-yl)ethanone is sourced from PubChem (CID 3392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).