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

C38H48N2O6 — CID 135501207

IUPAC8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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/C(C)(C)C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)(C)C)c2c1O
InChIInChI=1S/C38H48N2O6/c1-17(2)25-21-13-19(5)27(33(43)29(21)23(31(41)35(25)45)15-39-37(7,8)9)28-20(6)14-22-26(18(3)4)36(46)32(42)24(30(22)34(28)44)16-40-38(10,11)12/h13-18,41-46H,1-12H3/b39-15+,40-16+
InChIKeyBMOLBHCLSMXJJY-ZIBYCBICSA-N
MW628.81 g/mol
LogP9.19
Rot. Bonds5

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

8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol (PubChem CID 135501207) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
PubChem CID135501207
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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/C(C)(C)C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)(C)C)c2c1O
InChIInChI=1S/C38H48N2O6/c1-17(2)25-21-13-19(5)27(33(43)29(21)23(31(41)35(25)45)15-39-37(7,8)9)28-20(6)14-22-26(18(3)4)36(46)32(42)24(30(22)34(28)44)16-40-38(10,11)12/h13-18,41-46H,1-12H3/b39-15+,40-16+
InChIKeyBMOLBHCLSMXJJY-ZIBYCBICSA-N
XLogP9.19
TPSA146.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 59.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol (CID 135501207) is 8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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/C(C)(C)C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)(C)C)c2c1O.
What is the InChIKey of 8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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 BMOLBHCLSMXJJY-ZIBYCBICSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-17(2)25-21-13-19(5)27(33(43)29(21)23(31(41)35(25)45)15-39-37(7,8)9)28-20(6)14-22-26(18(3)4)36(46)32(42)24(30(22)34(28)44)16-40-38(10,11)12/h13-18,41-46H,1-12H3/b39-15+,40-16+.
What are the key properties of 8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol?
8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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 628.81 g/mol, XLogP of 9.19, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-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 135501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).