4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane

C42H48N2O8 — CID 139145272

IUPAC4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane
SMILESC[N+](=O)[O-].C[N+](=O)[O-].Cc1cc(C(c2ccc(C(c3cc(C)c(O)c(C)c3)c3cc(C)c(O)c(C)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C40H42O4.2CH3NO2/c1-21-13-31(14-22(2)37(21)41)35(32-15-23(3)38(42)24(4)16-32)29-9-11-30(12-10-29)36(33-17-25(5)39(43)26(6)18-33)34-19-27(7)40(44)28(8)20-34;2*1-2(3)4/h9-20,35-36,41-44H,1-8H3;2*1H3
InChIKeyRBGOHPIAIRIJTM-UHFFFAOYSA-N
MW708.85 g/mol
LogP9.12
Rot. Bonds6

About 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane

4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane (PubChem CID 139145272) has the molecular formula C42H48N2O8 and a molecular weight of 708.85 g/mol. Its IUPAC name is 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane.

Molecular Properties

Compound Name4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane
PubChem CID139145272
Molecular FormulaC42H48N2O8
Molecular Weight708.85 g/mol
Exact Mass708.34
IUPAC Name4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane
SMILESC[N+](=O)[O-].C[N+](=O)[O-].Cc1cc(C(c2ccc(C(c3cc(C)c(O)c(C)c3)c3cc(C)c(O)c(C)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C40H42O4.2CH3NO2/c1-21-13-31(14-22(2)37(21)41)35(32-15-23(3)38(42)24(4)16-32)29-9-11-30(12-10-29)36(33-17-25(5)39(43)26(6)18-33)34-19-27(7)40(44)28(8)20-34;2*1-2(3)4/h9-20,35-36,41-44H,1-8H3;2*1H3
InChIKeyRBGOHPIAIRIJTM-UHFFFAOYSA-N
XLogP9.12
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane with MolForge

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Related Compounds

5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 70531085
4-[bis(4-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 118667410
4-[[4-[bis(4-hydroxy-3-methyl-5-phenylphenyl)methyl]phenyl]-(4-hydroxy-3-methyl-5-phenylphenyl)methyl]-2-methyl-6-phenylphenol
CID 139962444
1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide
CID 102145100
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;2,6-dimethyl-4-[3,3,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 54154078
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 139751325
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
4-[(2,5-dimethylphenyl)-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol
CID 110175378
2-methylphenol;nitromethane
CID 91443337
1,2,3-trimethyl-5-[(4-methylphenyl)-(3,4,5-trimethylphenyl)methyl]benzene
CID 59749663
4-[[4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 68635784

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane?
The IUPAC name of 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane (CID 139145272) is 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane.
What is the SMILES notation for 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane?
The canonical SMILES for 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane is C[N+](=O)[O-].C[N+](=O)[O-].Cc1cc(C(c2ccc(C(c3cc(C)c(O)c(C)c3)c3cc(C)c(O)c(C)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane?
The InChIKey is RBGOHPIAIRIJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O4.2CH3NO2/c1-21-13-31(14-22(2)37(21)41)35(32-15-23(3)38(42)24(4)16-32)29-9-11-30(12-10-29)36(33-17-25(5)39(43)26(6)18-33)34-19-27(7)40(44)28(8)20-34;2*1-2(3)4/h9-20,35-36,41-44H,1-8H3;2*1H3.
What are the key properties of 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane?
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane has a molecular weight of 708.85 g/mol, XLogP of 9.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane is sourced from PubChem (CID 139145272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).