5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin

C40H40N12+4 — CID 87239636

IUPAC5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin
SMILESCn1c[n+](C)cc1/C1=C2\C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC1=N2
InChIInChI=1S/C40H40N12/c1-45-17-33(49(5)21-45)37-25-9-11-27(41-25)38(34-18-46(2)22-50(34)6)29-13-15-31(43-29)40(36-20-48(4)24-52(36)8)32-16-14-30(44-32)39(28-12-10-26(37)42-28)35-19-47(3)23-51(35)7/h9-24H,1-8H3/q+4/b37-25+,37-26+,38-27+,38-29+,39-28+,39-30+,40-31+,40-32+
InChIKeyISUDIROQGKSZME-OJBPLZGDSA-N
MW688.84 g/mol
LogP2.34
Rot. Bonds4

About 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin

5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin (PubChem CID 87239636) has the molecular formula C40H40N12+4 and a molecular weight of 688.84 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin
PubChem CID87239636
Molecular FormulaC40H40N12+4
Molecular Weight688.84 g/mol
Exact Mass688.35
IUPAC Name5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin
SMILESCn1c[n+](C)cc1/C1=C2\C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC1=N2
InChIInChI=1S/C40H40N12/c1-45-17-33(49(5)21-45)37-25-9-11-27(41-25)38(34-18-46(2)22-50(34)6)29-13-15-31(43-29)40(36-20-48(4)24-52(36)8)32-16-14-30(44-32)39(28-12-10-26(37)42-28)35-19-47(3)23-51(35)7/h9-24H,1-8H3/q+4/b37-25+,37-26+,38-27+,38-29+,39-28+,39-30+,40-31+,40-32+
InChIKeyISUDIROQGKSZME-OJBPLZGDSA-N
XLogP2.34
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.84
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin (CID 87239636) is 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin is Cn1c[n+](C)cc1/C1=C2\C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC(=N2)/C(c2c[n+](C)cn2C)=C2/C=CC1=N2.
What is the InChIKey of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin?
The InChIKey is ISUDIROQGKSZME-OJBPLZGDSA-N. The full InChI is InChI=1S/C40H40N12/c1-45-17-33(49(5)21-45)37-25-9-11-27(41-25)38(34-18-46(2)22-50(34)6)29-13-15-31(43-29)40(36-20-48(4)24-52(36)8)32-16-14-30(44-32)39(28-12-10-26(37)42-28)35-19-47(3)23-51(35)7/h9-24H,1-8H3/q+4/b37-25+,37-26+,38-27+,38-29+,39-28+,39-30+,40-31+,40-32+.
What are the key properties of 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin?
5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin has a molecular weight of 688.84 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1,3-dimethylimidazol-1-ium-4-yl)porphyrin is sourced from PubChem (CID 87239636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).