1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol

C46H32N4O — CID 174659974

IUPAC1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol
SMILESCC(O)/C1=C2\C=C(c3ccccc3)C(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2
InChIInChI=1S/C46H32N4O/c1-29(51)42-35-22-23-36(47-35)43(31-16-8-3-9-17-31)37-24-25-38(48-37)44(32-18-10-4-11-19-32)39-26-27-40(49-39)45(33-20-12-5-13-21-33)46-34(28-41(42)50-46)30-14-6-2-7-15-30/h2-29,51H,1H3/b42-35-,42-41-,43-36-,43-37-,44-38-,44-39-,45-40-,46-45-
InChIKeyLSWDPRUONHNNTP-MEUPLAILSA-N
MW656.79 g/mol
LogP9.44
Rot. Bonds5

About 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol

1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol (PubChem CID 174659974) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol.

Molecular Properties

Compound Name1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol
PubChem CID174659974
Molecular FormulaC46H32N4O
Molecular Weight656.79 g/mol
Exact Mass656.26
IUPAC Name1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol
SMILESCC(O)/C1=C2\C=C(c3ccccc3)C(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2
InChIInChI=1S/C46H32N4O/c1-29(51)42-35-22-23-36(47-35)43(31-16-8-3-9-17-31)37-24-25-38(48-37)44(32-18-10-4-11-19-32)39-26-27-40(49-39)45(33-20-12-5-13-21-33)46-34(28-41(42)50-46)30-14-6-2-7-15-30/h2-29,51H,1H3/b42-35-,42-41-,43-36-,43-37-,44-38-,44-39-,45-40-,46-45-
InChIKeyLSWDPRUONHNNTP-MEUPLAILSA-N
XLogP9.44
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol?
The IUPAC name of 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol (CID 174659974) is 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol.
What is the SMILES notation for 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol?
The canonical SMILES for 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol is CC(O)/C1=C2\C=C(c3ccccc3)C(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2.
What is the InChIKey of 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol?
The InChIKey is LSWDPRUONHNNTP-MEUPLAILSA-N. The full InChI is InChI=1S/C46H32N4O/c1-29(51)42-35-22-23-36(47-35)43(31-16-8-3-9-17-31)37-24-25-38(48-37)44(32-18-10-4-11-19-32)39-26-27-40(49-39)45(33-20-12-5-13-21-33)46-34(28-41(42)50-46)30-14-6-2-7-15-30/h2-29,51H,1H3/b42-35-,42-41-,43-36-,43-37-,44-38-,44-39-,45-40-,46-45-.
What are the key properties of 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol?
1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol has a molecular weight of 656.79 g/mol, XLogP of 9.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,10,15,20-tetraphenylporphyrin-5-yl)ethanol is sourced from PubChem (CID 174659974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).