3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol

C43H42N4O2 — CID 69337788

IUPAC3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol
SMILESCCCCCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2\N=C(/C=C3/C=CC1=N3)C(c1cccc(O)c1)=C2c1cccc(O)c1
InChIInChI=1S/C43H42N4O2/c1-2-3-4-5-6-7-8-9-10-17-37-38-22-20-32(45-38)26-31-18-19-33(44-31)27-40-42(29-13-11-15-35(48)24-29)43(30-14-12-16-36(49)25-30)41(47-40)28-34-21-23-39(37)46-34/h11-16,18-28,48-49H,2-10,17H2,1H3/b31-26-,32-26-,33-27-,34-28-,38-37-,39-37-,40-27-,41-28-
InChIKeyQVWFJZRZWACKNN-USRVAFTFSA-N
MW646.84 g/mol
LogP10.34
Rot. Bonds12

About 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol

3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol (PubChem CID 69337788) has the molecular formula C43H42N4O2 and a molecular weight of 646.84 g/mol. Its IUPAC name is 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol.

Molecular Properties

Compound Name3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol
PubChem CID69337788
Molecular FormulaC43H42N4O2
Molecular Weight646.84 g/mol
Exact Mass646.33
IUPAC Name3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol
SMILESCCCCCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2\N=C(/C=C3/C=CC1=N3)C(c1cccc(O)c1)=C2c1cccc(O)c1
InChIInChI=1S/C43H42N4O2/c1-2-3-4-5-6-7-8-9-10-17-37-38-22-20-32(45-38)26-31-18-19-33(44-31)27-40-42(29-13-11-15-35(48)24-29)43(30-14-12-16-36(49)25-30)41(47-40)28-34-21-23-39(37)46-34/h11-16,18-28,48-49H,2-10,17H2,1H3/b31-26-,32-26-,33-27-,34-28-,38-37-,39-37-,40-27-,41-28-
InChIKeyQVWFJZRZWACKNN-USRVAFTFSA-N
XLogP10.34
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol?
The IUPAC name of 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol (CID 69337788) is 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol.
What is the SMILES notation for 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol?
The canonical SMILES for 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol is CCCCCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2\N=C(/C=C3/C=CC1=N3)C(c1cccc(O)c1)=C2c1cccc(O)c1.
What is the InChIKey of 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol?
The InChIKey is QVWFJZRZWACKNN-USRVAFTFSA-N. The full InChI is InChI=1S/C43H42N4O2/c1-2-3-4-5-6-7-8-9-10-17-37-38-22-20-32(45-38)26-31-18-19-33(44-31)27-40-42(29-13-11-15-35(48)24-29)43(30-14-12-16-36(49)25-30)41(47-40)28-34-21-23-39(37)46-34/h11-16,18-28,48-49H,2-10,17H2,1H3/b31-26-,32-26-,33-27-,34-28-,38-37-,39-37-,40-27-,41-28-.
What are the key properties of 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol?
3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol has a molecular weight of 646.84 g/mol, XLogP of 10.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol is sourced from PubChem (CID 69337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).