10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin

C42H42N4O3 — CID 135863103

About 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin

10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135863103) has the molecular formula C42H42N4O3 and a molecular weight of 650.82 g/mol. Its IUPAC name is 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
• PubChem CID: 135863103
• Molecular Formula: C42H42N4O3
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.33
• IUPAC Name: 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
• SMILES: CCCCCCc1c2nc(c(-c3c(OC)cc(OC)cc3OC)c3ccc(cc4nc(c(-c5ccc(C)cc5)c5ccc1[nH]5)C=C4)[nH]3)C=C2
• InChI: InChI=1S/C42H42N4O3/c1-6-7-8-9-10-31-32-19-21-35(45-32)40(27-13-11-26(2)12-14-27)34-17-15-28(43-34)23-29-16-18-36(44-29)41(37-22-20-33(31)46-37)42-38(48-4)24-30(47-3)25-39(42)49-5/h11-25,44-45H,6-10H2,1-5H3/b28-23-,29-23-,32-31-,33-31-,40-34-,40-35-,41-36+,41-37+
• InChIKey: QEERYAWSNGRTBM-YFOSYWFDSA-N
• XLogP: 10.45
• TPSA: 85.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?

The IUPAC name of 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 135863103) is 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin is CCCCCCc1c2nc(c(-c3c(OC)cc(OC)cc3OC)c3ccc(cc4nc(c(-c5ccc(C)cc5)c5ccc1[nH]5)C=C4)[nH]3)C=C2.

What is the InChIKey of 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?

The InChIKey is QEERYAWSNGRTBM-YFOSYWFDSA-N. The full InChI is InChI=1S/C42H42N4O3/c1-6-7-8-9-10-31-32-19-21-35(45-32)40(27-13-11-26(2)12-14-27)34-17-15-28(43-34)23-29-16-18-36(44-29)41(37-22-20-33(31)46-37)42-38(48-4)24-30(47-3)25-39(42)49-5/h11-25,44-45H,6-10H2,1-5H3/b28-23-,29-23-,32-31-,33-31-,40-34-,40-35-,41-36+,41-37+.

What are the key properties of 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?

10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 650.82 g/mol, XLogP of 10.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135863103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).