dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

C32H22N2O5 — CID 45051069

IUPACdimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H22N2O5/c1-38-31(36)25-24-17-16-22-13-12-21-9-6-18-33-27(21)28(22)34(24)29(26(25)32(37)39-2)30(35)23-14-10-20(11-15-23)19-7-4-3-5-8-19/h3-18H,1-2H3
InChIKeyRTPSMKBCYFTVFA-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.11
Rot. Bonds5

About dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate (PubChem CID 45051069) has the molecular formula C32H22N2O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
PubChem CID45051069
Molecular FormulaC32H22N2O5
Molecular Weight514.54 g/mol
Exact Mass514.15
IUPAC Namedimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H22N2O5/c1-38-31(36)25-24-17-16-22-13-12-21-9-6-18-33-27(21)28(22)34(24)29(26(25)32(37)39-2)30(35)23-14-10-20(11-15-23)19-7-4-3-5-8-19/h3-18H,1-2H3
InChIKeyRTPSMKBCYFTVFA-UHFFFAOYSA-N
XLogP6.11
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
The IUPAC name of dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate (CID 45051069) is dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
The canonical SMILES for dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3ccc4cccnc4c3n2c1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
The InChIKey is RTPSMKBCYFTVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O5/c1-38-31(36)25-24-17-16-22-13-12-21-9-6-18-33-27(21)28(22)34(24)29(26(25)32(37)39-2)30(35)23-14-10-20(11-15-23)19-7-4-3-5-8-19/h3-18H,1-2H3.
What are the key properties of dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate?
dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate has a molecular weight of 514.54 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate is sourced from PubChem (CID 45051069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).