dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide

C134H149N9Zn2 — CID 139037698

About dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide

dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide (PubChem CID 139037698) has the molecular formula C134H149N9Zn2 and a molecular weight of 2016.51 g/mol. Its IUPAC name is dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide
• PubChem CID: 139037698
• Molecular Formula: C134H149N9Zn2
• Molecular Weight: 2016.51 g/mol
• Exact Mass: 2012.05
• IUPAC Name: dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide
• SMILES: CC(C)(C)c1cc(-c2c3ccc([n-]3)c(-c3ccc(-c4c5ccc([n-]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)[c+](-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)[c+](-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc4[n-]5)n3-c3ccccc3)c3ccc([n-]3)[c+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[c+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2]
• InChI: InChI=1S/C134H149N9.2Zn/c1-123(2,3)84-60-78(61-85(72-84)124(4,5)6)115-97-42-46-101(135-97)117(80-64-88(127(13,14)15)74-89(65-80)128(16,17)18)105-50-54-109(139-105)121(110-55-51-106(140-110)118(102-47-43-98(115)136-102)81-66-90(129(19,20)21)75-91(67-81)130(22,23)24)113-58-59-114(143(113)96-40-38-37-39-41-96)122-111-56-52-107(141-111)119(82-68-92(131(25,26)27)76-93(69-82)132(28,29)30)103-48-44-99(137-103)116(79-62-86(125(7,8)9)73-87(63-79)126(10,11)12)100-45-49-104(138-100)120(108-53-57-112(122)142-108)83-70-94(133(31,32)33)77-95(71-83)134(34,35)36;;/h37-77H,1-36H3;;/q-4;2*+2/b117-105-,119-107-,121-109+,122-111+
• InChIKey: RZVRBPIKYMKACQ-ZWYVQKKKSA-N
• XLogP: 35.63
• TPSA: 117.73 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2016.51
LogP ≤ 5	35.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide?

The IUPAC name of dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide (CID 139037698) is dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide.

What is the SMILES notation for dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide?

The canonical SMILES for dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide is CC(C)(C)c1cc(-c2c3ccc([n-]3)c(-c3ccc(-c4c5ccc([n-]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)[c+](-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)[c+](-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc4[n-]5)n3-c3ccccc3)c3ccc([n-]3)[c+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[c+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide?

The InChIKey is RZVRBPIKYMKACQ-ZWYVQKKKSA-N. The full InChI is InChI=1S/C134H149N9.2Zn/c1-123(2,3)84-60-78(61-85(72-84)124(4,5)6)115-97-42-46-101(135-97)117(80-64-88(127(13,14)15)74-89(65-80)128(16,17)18)105-50-54-109(139-105)121(110-55-51-106(140-110)118(102-47-43-98(115)136-102)81-66-90(129(19,20)21)75-91(67-81)130(22,23)24)113-58-59-114(143(113)96-40-38-37-39-41-96)122-111-56-52-107(141-111)119(82-68-92(131(25,26)27)76-93(69-82)132(28,29)30)103-48-44-99(137-103)116(79-62-86(125(7,8)9)73-87(63-79)126(10,11)12)100-45-49-104(138-100)120(108-53-57-112(122)142-108)83-70-94(133(31,32)33)77-95(71-83)134(34,35)36;;/h37-77H,1-36H3;;/q-4;2*+2/b117-105-,119-107-,121-109+,122-111+;;.

What are the key properties of dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide?

dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide has a molecular weight of 2016.51 g/mol, XLogP of 35.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;5,10,15-tris(3,5-ditert-butylphenyl)-20-[1-phenyl-5-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-15,20-diylium-21,22,23,24-tetraid-5-yl]pyrrol-2-yl]porphyrin-10,15-diylium-21,22,23,24-tetraide is sourced from PubChem (CID 139037698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).