(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin

C30H26N6 — CID 177403667

IUPAC(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin
SMILESC#C/C1=C2\C=CC(=N2)/C(CC)=C2/C=CC(=N2)/C(c2nccn2C)=c2/cc/c([nH]2)=C(\CC)C2=NC1C=C2
InChIInChI=1S/C30H26N6/c1-5-18-21-8-10-23(32-21)19(6-2)25-12-14-27(34-25)29(30-31-16-17-36(30)4)28-15-13-26(35-28)20(7-3)24-11-9-22(18)33-24/h1,8-17,21,34H,6-7H2,2-4H3/b22-18-,25-19-,26-20-,29-27+
InChIKeyKITBWYJXBZFMMQ-JJPFSRFKSA-N
MW470.58 g/mol
LogP3.47
Rot. Bonds3

About (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin

(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin (PubChem CID 177403667) has the molecular formula C30H26N6 and a molecular weight of 470.58 g/mol. Its IUPAC name is (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin.

Molecular Properties

Compound Name(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin
PubChem CID177403667
Molecular FormulaC30H26N6
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin
SMILESC#C/C1=C2\C=CC(=N2)/C(CC)=C2/C=CC(=N2)/C(c2nccn2C)=c2/cc/c([nH]2)=C(\CC)C2=NC1C=C2
InChIInChI=1S/C30H26N6/c1-5-18-21-8-10-23(32-21)19(6-2)25-12-14-27(34-25)29(30-31-16-17-36(30)4)28-15-13-26(35-28)20(7-3)24-11-9-22(18)33-24/h1,8-17,21,34H,6-7H2,2-4H3/b22-18-,25-19-,26-20-,29-27+
InChIKeyKITBWYJXBZFMMQ-JJPFSRFKSA-N
XLogP3.47
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin?
The IUPAC name of (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin (CID 177403667) is (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin.
What is the SMILES notation for (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin?
The canonical SMILES for (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin is C#C/C1=C2\C=CC(=N2)/C(CC)=C2/C=CC(=N2)/C(c2nccn2C)=c2/cc/c([nH]2)=C(\CC)C2=NC1C=C2.
What is the InChIKey of (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin?
The InChIKey is KITBWYJXBZFMMQ-JJPFSRFKSA-N. The full InChI is InChI=1S/C30H26N6/c1-5-18-21-8-10-23(32-21)19(6-2)25-12-14-27(34-25)29(30-31-16-17-36(30)4)28-15-13-26(35-28)20(7-3)24-11-9-22(18)33-24/h1,8-17,21,34H,6-7H2,2-4H3/b22-18-,25-19-,26-20-,29-27+.
What are the key properties of (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin?
(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin has a molecular weight of 470.58 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin is sourced from PubChem (CID 177403667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).