2,3-bis(1-methylimidazol-2-yl)porphyrin

C28H20N8 — CID 70122358

IUPAC2,3-bis(1-methylimidazol-2-yl)porphyrin
SMILESCn1ccnc1C1=C(c2nccn2C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C28H20N8/c1-35-11-9-29-27(35)25-23-15-21-7-5-19(32-21)13-17-3-4-18(31-17)14-20-6-8-22(33-20)16-24(34-23)26(25)28-30-10-12-36(28)2/h3-16H,1-2H3/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,23-15-,24-16-
InChIKeyNSLIYVMNUMXHFS-PTVSIUTBSA-N
MW468.52 g/mol
LogP4.10
Rot. Bonds2

About 2,3-bis(1-methylimidazol-2-yl)porphyrin

2,3-bis(1-methylimidazol-2-yl)porphyrin (PubChem CID 70122358) has the molecular formula C28H20N8 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2,3-bis(1-methylimidazol-2-yl)porphyrin.

Molecular Properties

Compound Name2,3-bis(1-methylimidazol-2-yl)porphyrin
PubChem CID70122358
Molecular FormulaC28H20N8
Molecular Weight468.52 g/mol
Exact Mass468.18
IUPAC Name2,3-bis(1-methylimidazol-2-yl)porphyrin
SMILESCn1ccnc1C1=C(c2nccn2C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C28H20N8/c1-35-11-9-29-27(35)25-23-15-21-7-5-19(32-21)13-17-3-4-18(31-17)14-20-6-8-22(33-20)16-24(34-23)26(25)28-30-10-12-36(28)2/h3-16H,1-2H3/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,23-15-,24-16-
InChIKeyNSLIYVMNUMXHFS-PTVSIUTBSA-N
XLogP4.10
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-methylimidazol-2-yl)porphyrin?
The IUPAC name of 2,3-bis(1-methylimidazol-2-yl)porphyrin (CID 70122358) is 2,3-bis(1-methylimidazol-2-yl)porphyrin.
What is the SMILES notation for 2,3-bis(1-methylimidazol-2-yl)porphyrin?
The canonical SMILES for 2,3-bis(1-methylimidazol-2-yl)porphyrin is Cn1ccnc1C1=C(c2nccn2C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 2,3-bis(1-methylimidazol-2-yl)porphyrin?
The InChIKey is NSLIYVMNUMXHFS-PTVSIUTBSA-N. The full InChI is InChI=1S/C28H20N8/c1-35-11-9-29-27(35)25-23-15-21-7-5-19(32-21)13-17-3-4-18(31-17)14-20-6-8-22(33-20)16-24(34-23)26(25)28-30-10-12-36(28)2/h3-16H,1-2H3/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,23-15-,24-16-.
What are the key properties of 2,3-bis(1-methylimidazol-2-yl)porphyrin?
2,3-bis(1-methylimidazol-2-yl)porphyrin has a molecular weight of 468.52 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-methylimidazol-2-yl)porphyrin is sourced from PubChem (CID 70122358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).