8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol

C44H44Cl2N4O6 — CID 135965826

IUPAC8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/NCc3ccccc3Cl)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NCc3ccccc3Cl)c2c1O
InChIInChI=1S/C44H44Cl2N4O6/c1-21(2)33-27-15-23(5)35(41(53)37(27)29(39(51)43(33)55)19-49-47-17-25-11-7-9-13-31(25)45)36-24(6)16-28-34(22(3)4)44(56)40(52)30(38(28)42(36)54)20-50-48-18-26-12-8-10-14-32(26)46/h7-16,19-22,47-48,51-56H,17-18H2,1-6H3/b49-19+,50-20+
InChIKeyCMLSYDHGLWBFKJ-WYSCPFGQSA-N
MW795.76 g/mol
LogP10.31
Rot. Bonds11

About 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol

8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol (PubChem CID 135965826) has the molecular formula C44H44Cl2N4O6 and a molecular weight of 795.76 g/mol. Its IUPAC name is 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol.

Molecular Properties

Compound Name8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
PubChem CID135965826
Molecular FormulaC44H44Cl2N4O6
Molecular Weight795.76 g/mol
Exact Mass794.26
IUPAC Name8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/NCc3ccccc3Cl)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NCc3ccccc3Cl)c2c1O
InChIInChI=1S/C44H44Cl2N4O6/c1-21(2)33-27-15-23(5)35(41(53)37(27)29(39(51)43(33)55)19-49-47-17-25-11-7-9-13-31(25)45)36-24(6)16-28-34(22(3)4)44(56)40(52)30(38(28)42(36)54)20-50-48-18-26-12-8-10-14-32(26)46/h7-16,19-22,47-48,51-56H,17-18H2,1-6H3/b49-19+,50-20+
InChIKeyCMLSYDHGLWBFKJ-WYSCPFGQSA-N
XLogP10.31
TPSA170.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.76
LogP ≤ 510.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol?
The IUPAC name of 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol (CID 135965826) is 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol.
What is the SMILES notation for 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol?
The canonical SMILES for 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/NCc3ccccc3Cl)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NCc3ccccc3Cl)c2c1O.
What is the InChIKey of 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol?
The InChIKey is CMLSYDHGLWBFKJ-WYSCPFGQSA-N. The full InChI is InChI=1S/C44H44Cl2N4O6/c1-21(2)33-27-15-23(5)35(41(53)37(27)29(39(51)43(33)55)19-49-47-17-25-11-7-9-13-31(25)45)36-24(6)16-28-34(22(3)4)44(56)40(52)30(38(28)42(36)54)20-50-48-18-26-12-8-10-14-32(26)46/h7-16,19-22,47-48,51-56H,17-18H2,1-6H3/b49-19+,50-20+.
What are the key properties of 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol?
8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol has a molecular weight of 795.76 g/mol, XLogP of 10.31, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[(E)-[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol is sourced from PubChem (CID 135965826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).