bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate

C52H76Cl2N6O6 — CID 130456622

IUPACbis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate
SMILESCc1cc(C2=NC3N(N2)C(O)(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)C2N=C(c4ccc(Cl)c(C)c4)NN2C3(O)C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)ccc1Cl
InChIInChI=1S/C52H76Cl2N6O6/c1-27-21-33(47(5,6)7)39(34(22-27)48(8,9)10)65-45(61)51(63)43-55-41(31-17-19-37(53)29(3)25-31)58-60(43)52(64,44-56-42(57-59(44)51)32-18-20-38(54)30(4)26-32)46(62)66-40-35(49(11,12)13)23-28(2)24-36(40)50(14,15)16/h17-20,25-28,33-36,39-40,43-44,63-64H,21-24H2,1-16H3,(H,55,58)(H,56,57)
InChIKeyGVUUYFXKPGIQBB-UHFFFAOYSA-N
MW952.12 g/mol
LogP9.82
Rot. Bonds6

About bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate

bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate (PubChem CID 130456622) has the molecular formula C52H76Cl2N6O6 and a molecular weight of 952.12 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate.

Molecular Properties

Compound Namebis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate
PubChem CID130456622
Molecular FormulaC52H76Cl2N6O6
Molecular Weight952.12 g/mol
Exact Mass950.52
IUPAC Namebis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate
SMILESCc1cc(C2=NC3N(N2)C(O)(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)C2N=C(c4ccc(Cl)c(C)c4)NN2C3(O)C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)ccc1Cl
InChIInChI=1S/C52H76Cl2N6O6/c1-27-21-33(47(5,6)7)39(34(22-27)48(8,9)10)65-45(61)51(63)43-55-41(31-17-19-37(53)29(3)25-31)58-60(43)52(64,44-56-42(57-59(44)51)32-18-20-38(54)30(4)26-32)46(62)66-40-35(49(11,12)13)23-28(2)24-36(40)50(14,15)16/h17-20,25-28,33-36,39-40,43-44,63-64H,21-24H2,1-16H3,(H,55,58)(H,56,57)
InChIKeyGVUUYFXKPGIQBB-UHFFFAOYSA-N
XLogP9.82
TPSA148.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.12
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate?
The IUPAC name of bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate (CID 130456622) is bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate.
What is the SMILES notation for bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate?
The canonical SMILES for bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate is Cc1cc(C2=NC3N(N2)C(O)(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)C2N=C(c4ccc(Cl)c(C)c4)NN2C3(O)C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)ccc1Cl.
What is the InChIKey of bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate?
The InChIKey is GVUUYFXKPGIQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76Cl2N6O6/c1-27-21-33(47(5,6)7)39(34(22-27)48(8,9)10)65-45(61)51(63)43-55-41(31-17-19-37(53)29(3)25-31)58-60(43)52(64,44-56-42(57-59(44)51)32-18-20-38(54)30(4)26-32)46(62)66-40-35(49(11,12)13)23-28(2)24-36(40)50(14,15)16/h17-20,25-28,33-36,39-40,43-44,63-64H,21-24H2,1-16H3,(H,55,58)(H,56,57).
What are the key properties of bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate?
bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate has a molecular weight of 952.12 g/mol, XLogP of 9.82, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-4-methylcyclohexyl) 5,11-bis(4-chloro-3-methylphenyl)-2,8-dihydroxy-1,4,6,7,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,10-diene-2,8-dicarboxylate is sourced from PubChem (CID 130456622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).