zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide

C68H90Br2N4O2Zn — CID 56954153

About zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide

zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide (PubChem CID 56954153) has the molecular formula C68H90Br2N4O2Zn and a molecular weight of 1220.69 g/mol. Its IUPAC name is zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide
• PubChem CID: 56954153
• Molecular Formula: C68H90Br2N4O2Zn
• Molecular Weight: 1220.69 g/mol
• Exact Mass: 1216.47
• IUPAC Name: zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide
• SMILES: CCCCC1=C(C)c2nc1cc1[n-]c(c(C)c1CCCC)c(-c1cccc(OCCCCCCCCBr)c1)c1nc(cc3[n-]c(c(C)c3CCCC)c2-c2cccc(OCCCCCCCCBr)c2)C(CCCC)=C1C.[Zn+2]
• InChI: InChI=1S/C68H90Br2N4O2.Zn/c1-9-13-35-55-47(5)65-63(51-31-29-33-53(43-51)75-41-27-23-19-17-21-25-39-69)66-49(7)57(37-15-11-3)61(73-66)46-62-58(38-16-12-4)50(8)68(74-62)64(67-48(6)56(36-14-10-2)60(72-67)45-59(55)71-65)52-32-30-34-54(44-52)76-42-28-24-20-18-22-26-40-70;/h29-34,43-46H,9-28,35-42H2,1-8H3;/q-2;+2/b59-45-,60-45-,61-46-,62-46-,65-63-,66-63-,67-64-,68-64-
• InChIKey: DXETXQKJYBCPDS-SFJKGPFBSA-N
• XLogP: 20.68
• TPSA: 72.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.69
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide?

The IUPAC name of zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide (CID 56954153) is zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide.

What is the SMILES notation for zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide?

The canonical SMILES for zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide is CCCCC1=C(C)c2nc1cc1[n-]c(c(C)c1CCCC)c(-c1cccc(OCCCCCCCCBr)c1)c1nc(cc3[n-]c(c(C)c3CCCC)c2-c2cccc(OCCCCCCCCBr)c2)C(CCCC)=C1C.[Zn+2].

What is the InChIKey of zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide?

The InChIKey is DXETXQKJYBCPDS-SFJKGPFBSA-N. The full InChI is InChI=1S/C68H90Br2N4O2.Zn/c1-9-13-35-55-47(5)65-63(51-31-29-33-53(43-51)75-41-27-23-19-17-21-25-39-69)66-49(7)57(37-15-11-3)61(73-66)46-62-58(38-16-12-4)50(8)68(74-62)64(67-48(6)56(36-14-10-2)60(72-67)45-59(55)71-65)52-32-30-34-54(44-52)76-42-28-24-20-18-22-26-40-70;/h29-34,43-46H,9-28,35-42H2,1-8H3;/q-2;+2/b59-45-,60-45-,61-46-,62-46-,65-63-,66-63-,67-64-,68-64-;.

What are the key properties of zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide?

zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide has a molecular weight of 1220.69 g/mol, XLogP of 20.68, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide is sourced from PubChem (CID 56954153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).