2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin

C50H54N4 — CID 136824566

About 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin (PubChem CID 136824566) has the molecular formula C50H54N4 and a molecular weight of 711.01 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
• PubChem CID: 136824566
• Molecular Formula: C50H54N4
• Molecular Weight: 711.01 g/mol
• Exact Mass: 710.43
• IUPAC Name: 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
• SMILES: CCC1=C(CC)c2cc3[nH]c(c(CC)c3CC)c(-c3cc4ccccc4c4ccccc34)c3nc(cc4[nH]c(cc1n2)c(CC)c4CC)C(CC)=C3CC
• InChI: InChI=1S/C50H54N4/c1-9-30-32(11-3)44-27-46-34(13-5)36(15-7)49(53-46)48(41-25-29-21-17-18-22-38(29)39-23-19-20-24-40(39)41)50-37(16-8)35(14-6)47(54-50)28-45-33(12-4)31(10-2)43(52-45)26-42(30)51-44/h17-28,51,54H,9-16H2,1-8H3/b42-26-,43-26-,44-27-,45-28-,46-27-,47-28-,49-48-,50-48-
• InChIKey: PECMKUNTTISSRM-MUHJXVAWSA-N
• XLogP: 14.00
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.01
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin?

The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin (CID 136824566) is 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin?

The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(c(CC)c3CC)c(-c3cc4ccccc4c4ccccc34)c3nc(cc4[nH]c(cc1n2)c(CC)c4CC)C(CC)=C3CC.

What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin?

The InChIKey is PECMKUNTTISSRM-MUHJXVAWSA-N. The full InChI is InChI=1S/C50H54N4/c1-9-30-32(11-3)44-27-46-34(13-5)36(15-7)49(53-46)48(41-25-29-21-17-18-22-38(29)39-23-19-20-24-40(39)41)50-37(16-8)35(14-6)47(54-50)28-45-33(12-4)31(10-2)43(52-45)26-42(30)51-44/h17-28,51,54H,9-16H2,1-8H3/b42-26-,43-26-,44-27-,45-28-,46-27-,47-28-,49-48-,50-48-.

What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin?

2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin has a molecular weight of 711.01 g/mol, XLogP of 14.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136824566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).