3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one

C44H40N4O — CID 91332734

IUPAC3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one
SMILESCc1ccc(C2=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3ccccc3)=C3NC(=Cc4ccc2[nH]4)C(C)(C)C3=O)cc1
InChIInChI=1S/C44H40N4O/c1-25-12-14-30(15-13-25)39-32-17-16-31(45-32)24-37-44(5,6)43(49)42(48-37)40(29-10-8-7-9-11-29)34-19-21-36(47-34)41(35-20-18-33(39)46-35)38-27(3)22-26(2)23-28(38)4/h7-24,45-48H,1-6H3
InChIKeyYBRQYHOOHYHOCZ-UHFFFAOYSA-N
MW640.83 g/mol
LogP7.71
Rot. Bonds3

About 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one

3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one (PubChem CID 91332734) has the molecular formula C44H40N4O and a molecular weight of 640.83 g/mol. Its IUPAC name is 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one
PubChem CID91332734
Molecular FormulaC44H40N4O
Molecular Weight640.83 g/mol
Exact Mass640.32
IUPAC Name3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one
SMILESCc1ccc(C2=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3ccccc3)=C3NC(=Cc4ccc2[nH]4)C(C)(C)C3=O)cc1
InChIInChI=1S/C44H40N4O/c1-25-12-14-30(15-13-25)39-32-17-16-31(45-32)24-37-44(5,6)43(49)42(48-37)40(29-10-8-7-9-11-29)34-19-21-36(47-34)41(35-20-18-33(39)46-35)38-27(3)22-26(2)23-28(38)4/h7-24,45-48H,1-6H3
InChIKeyYBRQYHOOHYHOCZ-UHFFFAOYSA-N
XLogP7.71
TPSA76.47 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one with MolForge

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Related Compounds

4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 91151416
tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
CID 90687233
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
5-(4-methylphenyl)-10-phenyl-15,20-dipyridin-3-yl-21,22,23,24-tetrahydroporphyrin
CID 90850065
5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90820703
5,15-bis(2-methoxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91412808
2-(10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 57249798
5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91106933
2,12-dimethyl-5-(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91454171
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 91607020
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one?
The IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one (CID 91332734) is 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one.
What is the SMILES notation for 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one?
The canonical SMILES for 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one is Cc1ccc(C2=c3ccc([nH]3)=C(c3c(C)cc(C)cc3C)c3ccc([nH]3)C(c3ccccc3)=C3NC(=Cc4ccc2[nH]4)C(C)(C)C3=O)cc1.
What is the InChIKey of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one?
The InChIKey is YBRQYHOOHYHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O/c1-25-12-14-30(15-13-25)39-32-17-16-31(45-32)24-37-44(5,6)43(49)42(48-37)40(29-10-8-7-9-11-29)34-19-21-36(47-34)41(35-20-18-33(39)46-35)38-27(3)22-26(2)23-28(38)4/h7-24,45-48H,1-6H3.
What are the key properties of 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one?
3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one has a molecular weight of 640.83 g/mol, XLogP of 7.71, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-10-(4-methylphenyl)-20-phenyl-15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-2-one is sourced from PubChem (CID 91332734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).