4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol

C45H36N4O3 — CID 158155383

IUPAC4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol
SMILESCc1ccc(C2=c3cc/c([nH]3)=C(\c3ccc(O)cc3)c3ccc([nH]3)C(c3ccc(O)cc3)C3C=CC(=N3)C(c3ccc(O)cc3)C3C=CC2=N3)cc1
InChIInChI=1S/C45H36N4O3/c1-26-2-4-27(5-3-26)42-34-18-20-36(46-34)43(28-6-12-31(50)13-7-28)38-22-24-40(48-38)45(30-10-16-33(52)17-11-30)41-25-23-39(49-41)44(37-21-19-35(42)47-37)29-8-14-32(51)15-9-29/h2-25,36,40,43,45,47,49-52H,1H3/b42-35?,44-37-
InChIKeyIOOSMCAYVARVMA-HHQNORBCSA-N
MW680.81 g/mol
LogP6.90
Rot. Bonds4

About 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol

4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol (PubChem CID 158155383) has the molecular formula C45H36N4O3 and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol
PubChem CID158155383
Molecular FormulaC45H36N4O3
Molecular Weight680.81 g/mol
Exact Mass680.28
IUPAC Name4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol
SMILESCc1ccc(C2=c3cc/c([nH]3)=C(\c3ccc(O)cc3)c3ccc([nH]3)C(c3ccc(O)cc3)C3C=CC(=N3)C(c3ccc(O)cc3)C3C=CC2=N3)cc1
InChIInChI=1S/C45H36N4O3/c1-26-2-4-27(5-3-26)42-34-18-20-36(46-34)43(28-6-12-31(50)13-7-28)38-22-24-40(48-38)45(30-10-16-33(52)17-11-30)41-25-23-39(49-41)44(37-21-19-35(42)47-37)29-8-14-32(51)15-9-29/h2-25,36,40,43,45,47,49-52H,1H3/b42-35?,44-37-
InChIKeyIOOSMCAYVARVMA-HHQNORBCSA-N
XLogP6.90
TPSA116.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol (CID 158155383) is 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol is Cc1ccc(C2=c3cc/c([nH]3)=C(\c3ccc(O)cc3)c3ccc([nH]3)C(c3ccc(O)cc3)C3C=CC(=N3)C(c3ccc(O)cc3)C3C=CC2=N3)cc1.
What is the InChIKey of 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol?
The InChIKey is IOOSMCAYVARVMA-HHQNORBCSA-N. The full InChI is InChI=1S/C45H36N4O3/c1-26-2-4-27(5-3-26)42-34-18-20-36(46-34)43(28-6-12-31(50)13-7-28)38-22-24-40(48-38)45(30-10-16-33(52)17-11-30)41-25-23-39(49-41)44(37-21-19-35(42)47-37)29-8-14-32(51)15-9-29/h2-25,36,40,43,45,47,49-52H,1H3/b42-35?,44-37-.
What are the key properties of 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol?
4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol has a molecular weight of 680.81 g/mol, XLogP of 6.90, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 158155383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).