2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione

C50H32N4O2 — CID 136732257

About 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione

2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 136732257) has the molecular formula C50H32N4O2 and a molecular weight of 720.83 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 136732257
• Molecular Formula: C50H32N4O2
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.25
• IUPAC Name: 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: O=C1C=CC(=O)C(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6c7nc(cc8ccc(cc9nc(cc%10ccc6[nH]%10)C=C9)[nH]8)C=C7)cc5)cc4)cc3)cc2)=C1
• InChI: InChI=1S/C50H32N4O2/c55-45-23-26-49(56)46(30-45)37-13-9-35(10-14-37)33-5-1-31(2-6-33)32-3-7-34(8-4-32)36-11-15-38(16-12-36)50-47-24-21-43(53-47)28-41-19-17-39(51-41)27-40-18-20-42(52-40)29-44-22-25-48(50)54-44/h1-30,51,54H/b39-27-,40-27-,41-28-,42-29-,43-28-,44-29-,50-47-,50-48-
• InChIKey: LMODHJBKUYRYMY-FIEYAIRDSA-N
• XLogP: 11.41
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	11.41
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-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione (CID 136732257) is 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6c7nc(cc8ccc(cc9nc(cc%10ccc6[nH]%10)C=C9)[nH]8)C=C7)cc5)cc4)cc3)cc2)=C1.

What is the InChIKey of 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is LMODHJBKUYRYMY-FIEYAIRDSA-N. The full InChI is InChI=1S/C50H32N4O2/c55-45-23-26-49(56)46(30-45)37-13-9-35(10-14-37)33-5-1-31(2-6-33)32-3-7-34(8-4-32)36-11-15-38(16-12-36)50-47-24-21-43(53-47)28-41-19-17-39(51-41)27-40-18-20-42(52-40)29-44-22-25-48(50)54-44/h1-30,51,54H/b39-27-,40-27-,41-28-,42-29-,43-28-,44-29-,50-47-,50-48-.

What are the key properties of 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?

2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 720.83 g/mol, XLogP of 11.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 136732257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).