zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one

C88H82Br2N4O2Zn — CID 139260821

About zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one

zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one (PubChem CID 139260821) has the molecular formula C88H82Br2N4O2Zn and a molecular weight of 1452.85 g/mol. Its IUPAC name is zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one.

Molecular Properties

• Compound Name: zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one
• PubChem CID: 139260821
• Molecular Formula: C88H82Br2N4O2Zn
• Molecular Weight: 1452.85 g/mol
• Exact Mass: 1448.41
• IUPAC Name: zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5[n-]c2cc5-c2ccc5c(c2)-c2cc(Br)ccc2C5=O)C(c2ccc5c(c2)-c2cc(Br)ccc2C5=O)=C4)C=C3)cc(C(C)(C)C)c1.[Zn+2]
• InChI: InChI=1S/C88H83Br2N4O2.Zn/c1-83(2,3)52-31-49(32-53(39-52)84(4,5)6)78-70-27-29-72(91-70)79(50-33-54(85(7,8)9)40-55(34-50)86(10,11)12)76-44-64(47-19-23-60-66(37-47)68-42-58(89)21-25-62(68)81(60)95)74(93-76)46-75-65(48-20-24-61-67(38-48)69-43-59(90)22-26-63(69)82(61)96)45-77(94-75)80(73-30-28-71(78)92-73)51-35-56(87(13,14)15)41-57(36-51)88(16,17)18;/h19-46H,1-18H3,(H-,91,92,93,94,95,96);/q-1;+2/p-1/b74-46-,75-46-,78-70-,78-71-,79-72-,79-76-,80-73-,80-77-
• InChIKey: YPYCBLQRMSVUOC-BHEOPMEISA-M
• XLogP: 23.73
• TPSA: 88.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1452.85
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one?

The IUPAC name of zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one (CID 139260821) is zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one.

What is the SMILES notation for zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one?

The canonical SMILES for zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5[n-]c2cc5-c2ccc5c(c2)-c2cc(Br)ccc2C5=O)C(c2ccc5c(c2)-c2cc(Br)ccc2C5=O)=C4)C=C3)cc(C(C)(C)C)c1.[Zn+2].

What is the InChIKey of zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one?

The InChIKey is YPYCBLQRMSVUOC-BHEOPMEISA-M. The full InChI is InChI=1S/C88H83Br2N4O2.Zn/c1-83(2,3)52-31-49(32-53(39-52)84(4,5)6)78-70-27-29-72(91-70)79(50-33-54(85(7,8)9)40-55(34-50)86(10,11)12)76-44-64(47-19-23-60-66(37-47)68-42-58(89)21-25-62(68)81(60)95)74(93-76)46-75-65(48-20-24-61-67(38-48)69-43-59(90)22-26-63(69)82(61)96)45-77(94-75)80(73-30-28-71(78)92-73)51-35-56(87(13,14)15)41-57(36-51)88(16,17)18;/h19-46H,1-18H3,(H-,91,92,93,94,95,96);/q-1;+2/p-1/b74-46-,75-46-,78-70-,78-71-,79-72-,79-76-,80-73-,80-77-;.

What are the key properties of zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one?

zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one has a molecular weight of 1452.85 g/mol, XLogP of 23.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one is sourced from PubChem (CID 139260821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).