bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc

C63H61Cl4N5Zn — CID 139135152

IUPACbis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc
SMILESCCc1c2[n-]c(c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.ClCCl.ClCCl.[Zn].c1ccncc1
InChIInChI=1S/C56H52N4.C5H5N.2CH2Cl2.Zn/c1-7-39-41(9-3)53-49(37-29-21-15-22-30-37)55-43(11-5)44(12-6)56(60-55)50(38-31-23-16-24-32-38)54-42(10-4)40(8-2)52(59-54)48(36-27-19-14-20-28-36)46-34-33-45(57-46)47(51(39)58-53)35-25-17-13-18-26-35;1-2-4-6-5-3-1;2*2-1-3;/h13-34H,7-12H2,1-6H3;1-5H;2*1H2;
InChIKeyDUOHQJDTHAYLJZ-UHFFFAOYSA-N
MW1095.42 g/mol
LogP15.20
Rot. Bonds10

About bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc

bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc (PubChem CID 139135152) has the molecular formula C63H61Cl4N5Zn and a molecular weight of 1095.42 g/mol. Its IUPAC name is bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc.

Molecular Properties

Compound Namebis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc
PubChem CID139135152
Molecular FormulaC63H61Cl4N5Zn
Molecular Weight1095.42 g/mol
Exact Mass1091.30
IUPAC Namebis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc
SMILESCCc1c2[n-]c(c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.ClCCl.ClCCl.[Zn].c1ccncc1
InChIInChI=1S/C56H52N4.C5H5N.2CH2Cl2.Zn/c1-7-39-41(9-3)53-49(37-29-21-15-22-30-37)55-43(11-5)44(12-6)56(60-55)50(38-31-23-16-24-32-38)54-42(10-4)40(8-2)52(59-54)48(36-27-19-14-20-28-36)46-34-33-45(57-46)47(51(39)58-53)35-25-17-13-18-26-35;1-2-4-6-5-3-1;2*2-1-3;/h13-34H,7-12H2,1-6H3;1-5H;2*1H2;
InChIKeyDUOHQJDTHAYLJZ-UHFFFAOYSA-N
XLogP15.20
TPSA69.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.42
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc?
The IUPAC name of bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc (CID 139135152) is bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc.
What is the SMILES notation for bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc?
The canonical SMILES for bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc is CCc1c2[n-]c(c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1[n-]c(c(CC)c1CC)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.ClCCl.ClCCl.[Zn].c1ccncc1.
What is the InChIKey of bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc?
The InChIKey is DUOHQJDTHAYLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4.C5H5N.2CH2Cl2.Zn/c1-7-39-41(9-3)53-49(37-29-21-15-22-30-37)55-43(11-5)44(12-6)56(60-55)50(38-31-23-16-24-32-38)54-42(10-4)40(8-2)52(59-54)48(36-27-19-14-20-28-36)46-34-33-45(57-46)47(51(39)58-53)35-25-17-13-18-26-35;1-2-4-6-5-3-1;2*2-1-3;/h13-34H,7-12H2,1-6H3;1-5H;2*1H2;.
What are the key properties of bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc?
bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc has a molecular weight of 1095.42 g/mol, XLogP of 15.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);2,3,7,8,12,13-hexaethyl-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;pyridine;zinc is sourced from PubChem (CID 139135152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).