5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin

C30H26N8+2 — CID 87239713

IUPAC5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin
SMILESCn1cc[n+](C)c1/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(c2n(C)cc[n+]2C)=C2/C=CC(=N2)/C=C2/C=CC1=N2
InChIInChI=1S/C30H26N8/c1-35-13-14-36(2)29(35)27-23-9-5-19(31-23)17-21-7-11-25(33-21)28(30-37(3)15-16-38(30)4)26-12-8-22(34-26)18-20-6-10-24(27)32-20/h5-18H,1-4H3/q+2/b19-17-,20-18-,21-17-,22-18-,27-23+,27-24+,28-25+,28-26+
InChIKeyOEROTXSVHOXZSV-TXOUBSANSA-N
MW498.59 g/mol
LogP2.96
Rot. Bonds2

About 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin

5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin (PubChem CID 87239713) has the molecular formula C30H26N8+2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin.

Molecular Properties

Compound Name5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin
PubChem CID87239713
Molecular FormulaC30H26N8+2
Molecular Weight498.59 g/mol
Exact Mass498.23
IUPAC Name5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin
SMILESCn1cc[n+](C)c1/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(c2n(C)cc[n+]2C)=C2/C=CC(=N2)/C=C2/C=CC1=N2
InChIInChI=1S/C30H26N8/c1-35-13-14-36(2)29(35)27-23-9-5-19(31-23)17-21-7-11-25(33-21)28(30-37(3)15-16-38(30)4)26-12-8-22(34-26)18-20-6-10-24(27)32-20/h5-18H,1-4H3/q+2/b19-17-,20-18-,21-17-,22-18-,27-23+,27-24+,28-25+,28-26+
InChIKeyOEROTXSVHOXZSV-TXOUBSANSA-N
XLogP2.96
TPSA67.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin?
The IUPAC name of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin (CID 87239713) is 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin.
What is the SMILES notation for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin?
The canonical SMILES for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin is Cn1cc[n+](C)c1/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(c2n(C)cc[n+]2C)=C2/C=CC(=N2)/C=C2/C=CC1=N2.
What is the InChIKey of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin?
The InChIKey is OEROTXSVHOXZSV-TXOUBSANSA-N. The full InChI is InChI=1S/C30H26N8/c1-35-13-14-36(2)29(35)27-23-9-5-19(31-23)17-21-7-11-25(33-21)28(30-37(3)15-16-38(30)4)26-12-8-22(34-26)18-20-6-10-24(27)32-20/h5-18H,1-4H3/q+2/b19-17-,20-18-,21-17-,22-18-,27-23+,27-24+,28-25+,28-26+.
What are the key properties of 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin?
5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin has a molecular weight of 498.59 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin is sourced from PubChem (CID 87239713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).