5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin

C37H42N4 — CID 15471420

IUPAC5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
SMILESCc1ccc(C#Cc2cc3[nH]c2C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C3(C)C)cc1
InChIInChI=1S/C37H42N4/c1-23-10-12-24(13-11-23)14-15-25-22-32-36(6,7)30-19-18-28(39-30)34(2,3)26-16-17-27(38-26)35(4,5)29-20-21-31(40-29)37(8,9)33(25)41-32/h10-13,16-22,38-41H,1-9H3
InChIKeyCYPOXAFFATVJCO-UHFFFAOYSA-N
MW542.77 g/mol
LogP8.32
Rot. Bonds

About 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin

5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 15471420) has the molecular formula C37H42N4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
PubChem CID15471420
Molecular FormulaC37H42N4
Molecular Weight542.77 g/mol
Exact Mass542.34
IUPAC Name5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin
SMILESCc1ccc(C#Cc2cc3[nH]c2C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C3(C)C)cc1
InChIInChI=1S/C37H42N4/c1-23-10-12-24(13-11-23)14-15-25-22-32-36(6,7)30-19-18-28(39-30)34(2,3)26-16-17-27(38-26)35(4,5)29-20-21-31(40-29)37(8,9)33(25)41-32/h10-13,16-22,38-41H,1-9H3
InChIKeyCYPOXAFFATVJCO-UHFFFAOYSA-N
XLogP8.32
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
6-fluoro-1,1,4,4-tetramethyl-7-[2-(4-methylphenyl)ethynyl]-2,3-dihydronaphthalene
CID 19786975
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697

Frequently Asked Questions

What is the IUPAC name of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin (CID 15471420) is 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin is Cc1ccc(C#Cc2cc3[nH]c2C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C3(C)C)cc1.
What is the InChIKey of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
The InChIKey is CYPOXAFFATVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4/c1-23-10-12-24(13-11-23)14-15-25-22-32-36(6,7)30-19-18-28(39-30)34(2,3)26-16-17-27(38-26)35(4,5)29-20-21-31(40-29)37(8,9)33(25)41-32/h10-13,16-22,38-41H,1-9H3.
What are the key properties of 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin?
5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 542.77 g/mol, XLogP of 8.32, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,10,10,15,15,20,20-octamethyl-2-[2-(4-methylphenyl)ethynyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 15471420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).