15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol

C34H30N4O3 — CID 91124119

IUPAC15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol
SMILESCc1ccc(C2=C3NC(=Cc4ccc([nH]4)C(c4ccc(CO)cc4)=c4ccc([nH]4)=Cc4ccc2[nH]4)C(O)C3O)cc1
InChIInChI=1S/C34H30N4O3/c1-19-2-6-22(7-3-19)31-28-15-11-24(36-28)16-23-10-13-26(35-23)30(21-8-4-20(18-39)5-9-21)27-14-12-25(37-27)17-29-33(40)34(41)32(31)38-29/h2-17,33-41H,18H2,1H3
InChIKeyOPQNZMPCETXQDZ-UHFFFAOYSA-N
MW542.64 g/mol
LogP2.99
Rot. Bonds3

About 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol

15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol (PubChem CID 91124119) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol.

Molecular Properties

Compound Name15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol
PubChem CID91124119
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol
SMILESCc1ccc(C2=C3NC(=Cc4ccc([nH]4)C(c4ccc(CO)cc4)=c4ccc([nH]4)=Cc4ccc2[nH]4)C(O)C3O)cc1
InChIInChI=1S/C34H30N4O3/c1-19-2-6-22(7-3-19)31-28-15-11-24(36-28)16-23-10-13-26(35-23)30(21-8-4-20(18-39)5-9-21)27-14-12-25(37-27)17-29-33(40)34(41)32(31)38-29/h2-17,33-41H,18H2,1H3
InChIKeyOPQNZMPCETXQDZ-UHFFFAOYSA-N
XLogP2.99
TPSA120.09 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 52.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Analyze 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol with MolForge

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Related Compounds

4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 91151416
(4-methylphenyl)methanol
CID 138734499
(5Z,9Z,15Z,19Z)-5,15-bis[2-(methoxymethyl)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 101267150
ethane;(4-methylphenyl)methanol;hydrate
CID 144684706
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91111553
[4-[4-[[4-(4-methylphenyl)phenyl]methyl]phenyl]phenyl]methanol
CID 121329886
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one
CID 91332734
5-(9,9-dihexadecylfluoren-2-yl)-15-(9-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynyl-9-methylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 123274204
5,10-di(tridecyl)-21,22,23,24-tetrahydroporphyrin
CID 91376378
[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol
CID 159917038
1-(iodomethyl)-4-methylbenzene;(4-methylphenyl)methanol
CID 157395568

Frequently Asked Questions

What is the IUPAC name of 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol?
The IUPAC name of 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol (CID 91124119) is 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol.
What is the SMILES notation for 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol?
The canonical SMILES for 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol is Cc1ccc(C2=C3NC(=Cc4ccc([nH]4)C(c4ccc(CO)cc4)=c4ccc([nH]4)=Cc4ccc2[nH]4)C(O)C3O)cc1.
What is the InChIKey of 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol?
The InChIKey is OPQNZMPCETXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-19-2-6-22(7-3-19)31-28-15-11-24(36-28)16-23-10-13-26(35-23)30(21-8-4-20(18-39)5-9-21)27-14-12-25(37-27)17-29-33(40)34(41)32(31)38-29/h2-17,33-41H,18H2,1H3.
What are the key properties of 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol?
15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol has a molecular weight of 542.64 g/mol, XLogP of 2.99, 3 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-2,3,21,22,23,24-hexahydroporphyrin-2,3-diol is sourced from PubChem (CID 91124119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).