3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin

C61H42N4 — CID 122205957

About 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin

3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin (PubChem CID 122205957) has the molecular formula C61H42N4 and a molecular weight of 831.04 g/mol. Its IUPAC name is 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin.

Molecular Properties

• Compound Name: 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin
• PubChem CID: 122205957
• Molecular Formula: C61H42N4
• Molecular Weight: 831.04 g/mol
• Exact Mass: 830.34
• IUPAC Name: 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin
• SMILES: Cc1ccc(-c2c3nc(cc4nc(cc5cc(C#Cc6cc7ccccc7c7ccccc67)c(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2cc4ccccc4c4ccccc24)=C3)cc1
• InChI: InChI=1S/C61H42N4/c1-38-20-22-39(23-21-38)60-55-29-28-46(62-55)34-56-44(26-24-42-30-40-12-4-6-14-49(40)53-18-10-8-16-51(42)53)32-47(63-56)36-59-61(2,3)37-48(64-59)35-57-45(33-58(60)65-57)27-25-43-31-41-13-5-7-15-50(41)54-19-11-9-17-52(43)54/h4-23,28-36,62-63H,37H2,1-3H3/b46-34-,47-36-,48-35-,56-34-,57-35-,59-36-,60-55-,60-58-
• InChIKey: LIQWPPKGVJCCBM-WFXNVWJPSA-N
• XLogP: 14.42
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.04
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin?

The IUPAC name of 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin (CID 122205957) is 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin.

What is the SMILES notation for 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin?

The canonical SMILES for 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin is Cc1ccc(-c2c3nc(cc4nc(cc5cc(C#Cc6cc7ccccc7c7ccccc67)c(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2cc4ccccc4c4ccccc24)=C3)cc1.

What is the InChIKey of 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin?

The InChIKey is LIQWPPKGVJCCBM-WFXNVWJPSA-N. The full InChI is InChI=1S/C61H42N4/c1-38-20-22-39(23-21-38)60-55-29-28-46(62-55)34-56-44(26-24-42-30-40-12-4-6-14-49(40)53-18-10-8-16-51(42)53)32-47(63-56)36-59-61(2,3)37-48(64-59)35-57-45(33-58(60)65-57)27-25-43-31-41-13-5-7-15-50(41)54-19-11-9-17-52(43)54/h4-23,28-36,62-63H,37H2,1-3H3/b46-34-,47-36-,48-35-,56-34-,57-35-,59-36-,60-55-,60-58-.

What are the key properties of 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin?

3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin has a molecular weight of 831.04 g/mol, XLogP of 14.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin is sourced from PubChem (CID 122205957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).