[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol

C45H30N4O — CID 175575247

IUPAC[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol
SMILESOCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C45H30N4O/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39/h1-27,50H,28H2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyGTRQYPJOJJIUMJ-HIXPDHBDSA-N
MW642.76 g/mol
LogP9.18
Rot. Bonds5

About [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol

[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol (PubChem CID 175575247) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol
PubChem CID175575247
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC Name[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol
SMILESOCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C45H30N4O/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39/h1-27,50H,28H2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyGTRQYPJOJJIUMJ-HIXPDHBDSA-N
XLogP9.18
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol?
The IUPAC name of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol (CID 175575247) is [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol.
What is the SMILES notation for [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol?
The canonical SMILES for [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol is OCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol?
The InChIKey is GTRQYPJOJJIUMJ-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H30N4O/c50-28-29-16-18-33(19-17-29)45-40-26-24-38(48-40)43(31-12-6-2-7-13-31)36-22-20-34(46-36)42(30-10-4-1-5-11-30)35-21-23-37(47-35)44(32-14-8-3-9-15-32)39-25-27-41(45)49-39/h1-27,50H,28H2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol?
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol has a molecular weight of 642.76 g/mol, XLogP of 9.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanol is sourced from PubChem (CID 175575247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).