4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol

C44H30N4O — CID 135524769

IUPAC4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol
SMILESOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45,48-49H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyQMONKZRPMBDZDY-LWQDQPMZSA-N
MW630.75 g/mol
LogP11.03
Rot. Bonds4

About 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol

4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol (PubChem CID 135524769) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol
PubChem CID135524769
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol
SMILESOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45,48-49H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyQMONKZRPMBDZDY-LWQDQPMZSA-N
XLogP11.03
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 511.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol?
The IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol (CID 135524769) is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol.
What is the SMILES notation for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol?
The canonical SMILES for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol is Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol?
The InChIKey is QMONKZRPMBDZDY-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45,48-49H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol?
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol has a molecular weight of 630.75 g/mol, XLogP of 11.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol is sourced from PubChem (CID 135524769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).