5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline

C32H26N4O2 — CID 139435417

IUPAC5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline
SMILESCOc1c(OC)c2ccc(-c3cccc4c(C)c[nH]c34)nc2c2nc(-c3cccc4c(C)c[nH]c34)ccc12
InChIInChI=1S/C32H26N4O2/c1-17-15-33-27-19(17)7-5-9-21(27)25-13-11-23-29(35-25)30-24(32(38-4)31(23)37-3)12-14-26(36-30)22-10-6-8-20-18(2)16-34-28(20)22/h5-16,33-34H,1-4H3
InChIKeyULEKREMSEVUEQA-UHFFFAOYSA-N
MW498.59 g/mol
LogP7.71
Rot. Bonds4

About 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline

5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline (PubChem CID 139435417) has the molecular formula C32H26N4O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline
PubChem CID139435417
Molecular FormulaC32H26N4O2
Molecular Weight498.59 g/mol
Exact Mass498.21
IUPAC Name5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline
SMILESCOc1c(OC)c2ccc(-c3cccc4c(C)c[nH]c34)nc2c2nc(-c3cccc4c(C)c[nH]c34)ccc12
InChIInChI=1S/C32H26N4O2/c1-17-15-33-27-19(17)7-5-9-21(27)25-13-11-23-29(35-25)30-24(32(38-4)31(23)37-3)12-14-26(36-30)22-10-6-8-20-18(2)16-34-28(20)22/h5-16,33-34H,1-4H3
InChIKeyULEKREMSEVUEQA-UHFFFAOYSA-N
XLogP7.71
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline?
The IUPAC name of 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline (CID 139435417) is 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline.
What is the SMILES notation for 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline?
The canonical SMILES for 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline is COc1c(OC)c2ccc(-c3cccc4c(C)c[nH]c34)nc2c2nc(-c3cccc4c(C)c[nH]c34)ccc12.
What is the InChIKey of 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline?
The InChIKey is ULEKREMSEVUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2/c1-17-15-33-27-19(17)7-5-9-21(27)25-13-11-23-29(35-25)30-24(32(38-4)31(23)37-3)12-14-26(36-30)22-10-6-8-20-18(2)16-34-28(20)22/h5-16,33-34H,1-4H3.
What are the key properties of 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline?
5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline has a molecular weight of 498.59 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthroline is sourced from PubChem (CID 139435417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).