5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide

C27H23I3N4 — CID 174453543

IUPAC5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
SMILESCc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1.I.I.I
InChIInChI=1S/C27H20N4.3HI/c1-17-2-4-18(5-3-17)27-25-12-10-23(30-25)15-21-8-6-19(28-21)14-20-7-9-22(29-20)16-24-11-13-26(27)31-24;;;/h2-16,28,31H,1H3;3*1H/b19-14-,20-14-,21-15-,22-16-,23-15-,24-16-,27-25-,27-26-;;;
InChIKeyDKYNJXZSBVYRBV-DYHZYQITSA-N
MW784.22 g/mol
LogP8.49
Rot. Bonds1

About 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide

5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide (PubChem CID 174453543) has the molecular formula C27H23I3N4 and a molecular weight of 784.22 g/mol. Its IUPAC name is 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide.

Molecular Properties

Compound Name5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
PubChem CID174453543
Molecular FormulaC27H23I3N4
Molecular Weight784.22 g/mol
Exact Mass783.91
IUPAC Name5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
SMILESCc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1.I.I.I
InChIInChI=1S/C27H20N4.3HI/c1-17-2-4-18(5-3-17)27-25-12-10-23(30-25)15-21-8-6-19(28-21)14-20-7-9-22(29-20)16-24-11-13-26(27)31-24;;;/h2-16,28,31H,1H3;3*1H/b19-14-,20-14-,21-15-,22-16-,23-15-,24-16-,27-25-,27-26-;;;
InChIKeyDKYNJXZSBVYRBV-DYHZYQITSA-N
XLogP8.49
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.22
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
CID 136732257
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
CID 163359228
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
tris(4-methylpyridin-1-ium);15-phenyl-21,22-dihydroporphyrin;trichloride
CID 161394500
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide?
The IUPAC name of 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide (CID 174453543) is 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide.
What is the SMILES notation for 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide?
The canonical SMILES for 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide is Cc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)cc1.I.I.I.
What is the InChIKey of 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide?
The InChIKey is DKYNJXZSBVYRBV-DYHZYQITSA-N. The full InChI is InChI=1S/C27H20N4.3HI/c1-17-2-4-18(5-3-17)27-25-12-10-23(30-25)15-21-8-6-19(28-21)14-20-7-9-22(29-20)16-24-11-13-26(27)31-24;;;/h2-16,28,31H,1H3;3*1H/b19-14-,20-14-,21-15-,22-16-,23-15-,24-16-,27-25-,27-26-;;;.
What are the key properties of 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide?
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide has a molecular weight of 784.22 g/mol, XLogP of 8.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide is sourced from PubChem (CID 174453543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).