[4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol

C52H44N4O2 — CID 66593893

IUPAC[4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccc(CO)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccc(CO)cc3)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C52H44N4O2/c1-29-23-31(3)47(32(4)24-29)51-43-19-15-39(53-43)49(37-11-7-35(27-57)8-12-37)41-17-21-45(55-41)52(48-33(5)25-30(2)26-34(48)6)46-22-18-42(56-46)50(40-16-20-44(51)54-40)38-13-9-36(28-58)10-14-38/h7-26,57-58H,27-28H2,1-6H3/b49-39-,49-41-,50-40-,50-42-,51-43+,51-44+,52-45+,52-46+
InChIKeyVFWSXRJRUFOJKT-ZABGCZTGSA-N
MW756.95 g/mol
LogP10.52
Rot. Bonds6

About [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol

[4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol (PubChem CID 66593893) has the molecular formula C52H44N4O2 and a molecular weight of 756.95 g/mol. Its IUPAC name is [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol
PubChem CID66593893
Molecular FormulaC52H44N4O2
Molecular Weight756.95 g/mol
Exact Mass756.35
IUPAC Name[4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccc(CO)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccc(CO)cc3)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C52H44N4O2/c1-29-23-31(3)47(32(4)24-29)51-43-19-15-39(53-43)49(37-11-7-35(27-57)8-12-37)41-17-21-45(55-41)52(48-33(5)25-30(2)26-34(48)6)46-22-18-42(56-46)50(40-16-20-44(51)54-40)38-13-9-36(28-58)10-14-38/h7-26,57-58H,27-28H2,1-6H3/b49-39-,49-41-,50-40-,50-42-,51-43+,51-44+,52-45+,52-46+
InChIKeyVFWSXRJRUFOJKT-ZABGCZTGSA-N
XLogP10.52
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol?
The IUPAC name of [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol (CID 66593893) is [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol.
What is the SMILES notation for [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol?
The canonical SMILES for [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccc(CO)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccc(CO)cc3)=C3/C=CC2=N3)c(C)c1.
What is the InChIKey of [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol?
The InChIKey is VFWSXRJRUFOJKT-ZABGCZTGSA-N. The full InChI is InChI=1S/C52H44N4O2/c1-29-23-31(3)47(32(4)24-29)51-43-19-15-39(53-43)49(37-11-7-35(27-57)8-12-37)41-17-21-45(55-41)52(48-33(5)25-30(2)26-34(48)6)46-22-18-42(56-46)50(40-16-20-44(51)54-40)38-13-9-36(28-58)10-14-38/h7-26,57-58H,27-28H2,1-6H3/b49-39-,49-41-,50-40-,50-42-,51-43+,51-44+,52-45+,52-46+.
What are the key properties of [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol?
[4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol has a molecular weight of 756.95 g/mol, XLogP of 10.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[15-[4-(hydroxymethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]methanol is sourced from PubChem (CID 66593893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).