(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol

C50H44N4O2 — CID 135746340

IUPAC(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol
SMILESCC(C)(C)/C(O)=C/C(/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2)=C(\O)C(C)(C)C
InChIInChI=1S/C50H44N4O2/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40/h7-30,55-56H,1-6H3/b43-30-,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-34+
InChIKeyFYNGRBRVLWAEHE-GGZQFWEJSA-N
MW732.93 g/mol
LogP11.88
Rot. Bonds5

About (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol

(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol (PubChem CID 135746340) has the molecular formula C50H44N4O2 and a molecular weight of 732.93 g/mol. Its IUPAC name is (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol.

Molecular Properties

Compound Name(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol
PubChem CID135746340
Molecular FormulaC50H44N4O2
Molecular Weight732.93 g/mol
Exact Mass732.35
IUPAC Name(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol
SMILESCC(C)(C)/C(O)=C/C(/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2)=C(\O)C(C)(C)C
InChIInChI=1S/C50H44N4O2/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40/h7-30,55-56H,1-6H3/b43-30-,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-34+
InChIKeyFYNGRBRVLWAEHE-GGZQFWEJSA-N
XLogP11.88
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
CID 135746572
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
5,10,15,21,22,24-hexakis-phenyl-20,23,25,26-tetrazahexacyclo[17.4.1.16,9.111,14.04,23.016,20]hexacosa-1(24),2,4,6(26),7,9,11(25),12,14,16,18-undecaene
CID 132502296
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
CID 90198679
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol?
The IUPAC name of (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol (CID 135746340) is (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol.
What is the SMILES notation for (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol?
The canonical SMILES for (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol is CC(C)(C)/C(O)=C/C(/C1=C2\C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccccc2)=C2/C=CC1=N2)=C(\O)C(C)(C)C.
What is the InChIKey of (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol?
The InChIKey is FYNGRBRVLWAEHE-GGZQFWEJSA-N. The full InChI is InChI=1S/C50H44N4O2/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40/h7-30,55-56H,1-6H3/b43-30-,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-34+.
What are the key properties of (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol?
(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol has a molecular weight of 732.93 g/mol, XLogP of 11.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol is sourced from PubChem (CID 135746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).