(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol

C39H42N4O — CID 146034824

About (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol

(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol (PubChem CID 146034824) has the molecular formula C39H42N4O and a molecular weight of 582.79 g/mol. Its IUPAC name is (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol.

Molecular Properties

• Compound Name: (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
• PubChem CID: 146034824
• Molecular Formula: C39H42N4O
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.34
• IUPAC Name: (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
• SMILES: CCC1=C(C)/C2=C/C3=N/C(=C(/c4ccccc4)c4[nH]c(c(CC)c4C)/C=C4\N=C(C(CC)=C4C)/C(=C/O)C1=N2)C(C)=C3CC
• InChI: InChI=1S/C39H42N4O/c1-9-26-23(7)36-35(25-16-14-13-15-17-25)37-24(8)27(10-2)34(43-37)19-32-22(6)29(12-4)39(41-32)30(20-44)38-28(11-3)21(5)31(40-38)18-33(26)42-36/h13-20,42,44H,9-12H2,1-8H3/b30-20-,31-18-,32-19-,37-35-
• InChIKey: GZUYKQTWEMVZDE-VKWCNTCLSA-N
• XLogP: 9.87
• TPSA: 73.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol?

The IUPAC name of (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol (CID 146034824) is (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol.

What is the SMILES notation for (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol?

The canonical SMILES for (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol is CCC1=C(C)/C2=C/C3=N/C(=C(/c4ccccc4)c4[nH]c(c(CC)c4C)/C=C4\N=C(C(CC)=C4C)/C(=C/O)C1=N2)C(C)=C3CC.

What is the InChIKey of (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol?

The InChIKey is GZUYKQTWEMVZDE-VKWCNTCLSA-N. The full InChI is InChI=1S/C39H42N4O/c1-9-26-23(7)36-35(25-16-14-13-15-17-25)37-24(8)27(10-2)34(43-37)19-32-22(6)29(12-4)39(41-32)30(20-44)38-28(11-3)21(5)31(40-38)18-33(26)42-36/h13-20,42,44H,9-12H2,1-8H3/b30-20-,31-18-,32-19-,37-35-.

What are the key properties of (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol?

(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol has a molecular weight of 582.79 g/mol, XLogP of 9.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol is sourced from PubChem (CID 146034824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).