2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

C55H58N4O2 — CID 136825623

About 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 136825623) has the molecular formula C55H58N4O2 and a molecular weight of 807.10 g/mol. Its IUPAC name is 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 136825623
• Molecular Formula: C55H58N4O2
• Molecular Weight: 807.10 g/mol
• Exact Mass: 806.46
• IUPAC Name: 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=CC(=O)C(c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)[nH]4)C=C3)=CC1=O
• InChI: InChI=1S/C55H58N4O2/c1-31-22-48(61)40(30-47(31)60)51-45-20-18-43(58-45)49(32-23-34(52(2,3)4)27-35(24-32)53(5,6)7)41-16-14-38(56-41)29-39-15-17-42(57-39)50(44-19-21-46(51)59-44)33-25-36(54(8,9)10)28-37(26-33)55(11,12)13/h14-30,56,59H,1-13H3/b38-29-,39-29-,49-41-,49-43-,50-42-,50-44-,51-45-,51-46-
• InChIKey: SJSBOTFGSAXCBP-QSLGSPGESA-N
• XLogP: 13.66
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.10
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 136825623) is 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)[nH]4)C=C3)=CC1=O.

What is the InChIKey of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is SJSBOTFGSAXCBP-QSLGSPGESA-N. The full InChI is InChI=1S/C55H58N4O2/c1-31-22-48(61)40(30-47(31)60)51-45-20-18-43(58-45)49(32-23-34(52(2,3)4)27-35(24-32)53(5,6)7)41-16-14-38(56-41)29-39-15-17-42(57-39)50(44-19-21-46(51)59-44)33-25-36(54(8,9)10)28-37(26-33)55(11,12)13/h14-30,56,59H,1-13H3/b38-29-,39-29-,49-41-,49-43-,50-42-,50-44-,51-45-,51-46-.

What are the key properties of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 807.10 g/mol, XLogP of 13.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 136825623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).