4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide

C48H45N5O2 — CID 177045487

About 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide

4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide (PubChem CID 177045487) has the molecular formula C48H45N5O2 and a molecular weight of 723.92 g/mol. Its IUPAC name is 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide.

Molecular Properties

• Compound Name: 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide
• PubChem CID: 177045487
• Molecular Formula: C48H45N5O2
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.36
• IUPAC Name: 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide
• SMILES: CC(C)(C)C(=O)CCNC(=O)c1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2cc6-c2ccccc2)CC5(C)C)cc4-c2ccccc2)C=C3)cc1
• InChI: InChI=1S/C48H45N5O2/c1-47(2,3)44(54)22-23-49-46(55)33-18-16-32(17-19-33)45-39-21-20-34(50-39)25-40-37(30-12-8-6-9-13-30)24-35(51-40)27-43-48(4,5)29-36(52-43)26-41-38(28-42(45)53-41)31-14-10-7-11-15-31/h6-21,24-28,51,53H,22-23,29H2,1-5H3,(H,49,55)/b34-25-,35-27-,36-26-,40-25-,41-26-,43-27-,45-39-,45-42-
• InChIKey: MGGHUMSDVWUPCD-AFZDFSPNSA-N
• XLogP: 10.74
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide?

The IUPAC name of 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide (CID 177045487) is 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide.

What is the SMILES notation for 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide?

The canonical SMILES for 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide is CC(C)(C)C(=O)CCNC(=O)c1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2cc6-c2ccccc2)CC5(C)C)cc4-c2ccccc2)C=C3)cc1.

What is the InChIKey of 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide?

The InChIKey is MGGHUMSDVWUPCD-AFZDFSPNSA-N. The full InChI is InChI=1S/C48H45N5O2/c1-47(2,3)44(54)22-23-49-46(55)33-18-16-32(17-19-33)45-39-21-20-34(50-39)25-40-37(30-12-8-6-9-13-30)24-35(51-40)27-43-48(4,5)29-36(52-43)26-41-38(28-42(45)53-41)31-14-10-7-11-15-31/h6-21,24-28,51,53H,22-23,29H2,1-5H3,(H,49,55)/b34-25-,35-27-,36-26-,40-25-,41-26-,43-27-,45-39-,45-42-.

What are the key properties of 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide?

4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide has a molecular weight of 723.92 g/mol, XLogP of 10.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide is sourced from PubChem (CID 177045487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).