3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

C42H38N4O10 — CID 135441777

IUPAC3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2c1O
InChIInChI=1S/C42H38N4O10/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-7-11-25(12-8-23)45(53)54)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-9-13-26(14-10-24)46(55)56/h7-20,47-52H,1-6H3/b43-17+,44-18+
InChIKeyUBJOKMYNYCJSNA-GNUMAVNWSA-N
MW758.78 g/mol
LogP10.07
Rot. Bonds9

About 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol (PubChem CID 135441777) has the molecular formula C42H38N4O10 and a molecular weight of 758.78 g/mol. Its IUPAC name is 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol.

Molecular Properties

Compound Name3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
PubChem CID135441777
Molecular FormulaC42H38N4O10
Molecular Weight758.78 g/mol
Exact Mass758.26
IUPAC Name3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2c1O
InChIInChI=1S/C42H38N4O10/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-7-11-25(12-8-23)45(53)54)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-9-13-26(14-10-24)46(55)56/h7-20,47-52H,1-6H3/b43-17+,44-18+
InChIKeyUBJOKMYNYCJSNA-GNUMAVNWSA-N
XLogP10.07
TPSA232.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500758.78
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The IUPAC name of 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol (CID 135441777) is 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol.
What is the SMILES notation for 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The canonical SMILES for 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2c1O.
What is the InChIKey of 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The InChIKey is UBJOKMYNYCJSNA-GNUMAVNWSA-N. The full InChI is InChI=1S/C42H38N4O10/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-7-11-25(12-8-23)45(53)54)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-9-13-26(14-10-24)46(55)56/h7-20,47-52H,1-6H3/b43-17+,44-18+.
What are the key properties of 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol has a molecular weight of 758.78 g/mol, XLogP of 10.07, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-nitrophenyl)iminomethyl]-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol is sourced from PubChem (CID 135441777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).