methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate

C44H32O6 — CID 101239792

IUPACmethyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate
SMILESCOC(=O)c1cc2c(c3c(C)cccc13)-c1c(C)cccc1C(=O)/C2=C1/C(=O)c2cccc(C)c2-c2c1cc(C(=O)OC)c1cccc(C)c21
InChIInChI=1S/C44H32O6/c1-21-11-7-15-25-29(43(47)49-5)19-31-37(33(21)25)35-23(3)13-9-17-27(35)41(45)39(31)40-32-20-30(44(48)50-6)26-16-8-12-22(2)34(26)38(32)36-24(4)14-10-18-28(36)42(40)46/h7-20H,1-6H3/b40-39+
InChIKeyKMRZSBBFYNEWDF-XQQUEIPISA-N
MW656.73 g/mol
LogP9.44
Rot. Bonds2

About methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate

methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate (PubChem CID 101239792) has the molecular formula C44H32O6 and a molecular weight of 656.73 g/mol. Its IUPAC name is methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate.

Molecular Properties

Compound Namemethyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate
PubChem CID101239792
Molecular FormulaC44H32O6
Molecular Weight656.73 g/mol
Exact Mass656.22
IUPAC Namemethyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate
SMILESCOC(=O)c1cc2c(c3c(C)cccc13)-c1c(C)cccc1C(=O)/C2=C1/C(=O)c2cccc(C)c2-c2c1cc(C(=O)OC)c1cccc(C)c21
InChIInChI=1S/C44H32O6/c1-21-11-7-15-25-29(43(47)49-5)19-31-37(33(21)25)35-23(3)13-9-17-27(35)41(45)39(31)40-32-20-30(44(48)50-6)26-16-8-12-22(2)34(26)38(32)36-24(4)14-10-18-28(36)42(40)46/h7-20H,1-6H3/b40-39+
InChIKeyKMRZSBBFYNEWDF-XQQUEIPISA-N
XLogP9.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
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CID 13879901
Methyl 2-naphthoate
CID 137605
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Cd564
CID 2605
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
Cobaltous 2-naphthenic acid
CID 14048876
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056

Frequently Asked Questions

What is the IUPAC name of methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate?
The IUPAC name of methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate (CID 101239792) is methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate.
What is the SMILES notation for methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate?
The canonical SMILES for methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate is COC(=O)c1cc2c(c3c(C)cccc13)-c1c(C)cccc1C(=O)/C2=C1/C(=O)c2cccc(C)c2-c2c1cc(C(=O)OC)c1cccc(C)c21.
What is the InChIKey of methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate?
The InChIKey is KMRZSBBFYNEWDF-XQQUEIPISA-N. The full InChI is InChI=1S/C44H32O6/c1-21-11-7-15-25-29(43(47)49-5)19-31-37(33(21)25)35-23(3)13-9-17-27(35)41(45)39(31)40-32-20-30(44(48)50-6)26-16-8-12-22(2)34(26)38(32)36-24(4)14-10-18-28(36)42(40)46/h7-20H,1-6H3/b40-39+.
What are the key properties of methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate?
methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate has a molecular weight of 656.73 g/mol, XLogP of 9.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate is sourced from PubChem (CID 101239792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).