1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)

C62H48Cl2N4O2Ti — CID 11251694

IUPAC1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.OC(c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1.[Ti+2]
InChIInChI=1S/C48H36N4.C14H12Cl2O2.Ti/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;/h5-28H,1-4H3;1-8,13-14,17-18H;/q-2;;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyJPQQYOQPRXCZFB-HTMHXADGSA-N
MW999.87 g/mol
LogP15.57
Rot. Bonds7

About 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)

1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+) (PubChem CID 11251694) has the molecular formula C62H48Cl2N4O2Ti and a molecular weight of 999.87 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+).

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)
PubChem CID11251694
Molecular FormulaC62H48Cl2N4O2Ti
Molecular Weight999.87 g/mol
Exact Mass998.26
IUPAC Name1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.OC(c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1.[Ti+2]
InChIInChI=1S/C48H36N4.C14H12Cl2O2.Ti/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;/h5-28H,1-4H3;1-8,13-14,17-18H;/q-2;;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyJPQQYOQPRXCZFB-HTMHXADGSA-N
XLogP15.57
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.87
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)?
The IUPAC name of 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+) (CID 11251694) is 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+).
What is the SMILES notation for 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)?
The canonical SMILES for 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+) is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.OC(c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1.[Ti+2].
What is the InChIKey of 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)?
The InChIKey is JPQQYOQPRXCZFB-HTMHXADGSA-N. The full InChI is InChI=1S/C48H36N4.C14H12Cl2O2.Ti/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;/h5-28H,1-4H3;1-8,13-14,17-18H;/q-2;;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;.
What are the key properties of 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+)?
1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+) has a molecular weight of 999.87 g/mol, XLogP of 15.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chlorophenyl)ethane-1,2-diol;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide;titanium(2+) is sourced from PubChem (CID 11251694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).