4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol

C46H57N3O2 — CID 58150821

IUPAC4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol
SMILESCC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1O)c1ccc(Nc2ccc(Cc3ccc(Nc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C46H57N3O2/c1-31(2)27-32(3)49(30-35-29-41(45(4,5)6)44(51)42(43(35)50)46(7,8)9)40-25-23-39(24-26-40)48-38-21-17-34(18-22-38)28-33-15-19-37(20-16-33)47-36-13-11-10-12-14-36/h10-26,29,31-32,47-48,50-51H,27-28,30H2,1-9H3
InChIKeyBVSBYVTWIJIVFD-UHFFFAOYSA-N
MW683.98 g/mol
LogP12.21
Rot. Bonds12

About 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol

4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol (PubChem CID 58150821) has the molecular formula C46H57N3O2 and a molecular weight of 683.98 g/mol. Its IUPAC name is 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol
PubChem CID58150821
Molecular FormulaC46H57N3O2
Molecular Weight683.98 g/mol
Exact Mass683.45
IUPAC Name4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol
SMILESCC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1O)c1ccc(Nc2ccc(Cc3ccc(Nc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C46H57N3O2/c1-31(2)27-32(3)49(30-35-29-41(45(4,5)6)44(51)42(43(35)50)46(7,8)9)40-25-23-39(24-26-40)48-38-21-17-34(18-22-38)28-33-15-19-37(20-16-33)47-36-13-11-10-12-14-36/h10-26,29,31-32,47-48,50-51H,27-28,30H2,1-9H3
InChIKeyBVSBYVTWIJIVFD-UHFFFAOYSA-N
XLogP12.21
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.98
LogP ≤ 512.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol?
The IUPAC name of 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol (CID 58150821) is 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol.
What is the SMILES notation for 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol?
The canonical SMILES for 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol is CC(C)CC(C)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1O)c1ccc(Nc2ccc(Cc3ccc(Nc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol?
The InChIKey is BVSBYVTWIJIVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O2/c1-31(2)27-32(3)49(30-35-29-41(45(4,5)6)44(51)42(43(35)50)46(7,8)9)40-25-23-39(24-26-40)48-38-21-17-34(18-22-38)28-33-15-19-37(20-16-33)47-36-13-11-10-12-14-36/h10-26,29,31-32,47-48,50-51H,27-28,30H2,1-9H3.
What are the key properties of 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol?
4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol has a molecular weight of 683.98 g/mol, XLogP of 12.21, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-anilinophenyl)methyl]anilino]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylbenzene-1,3-diol is sourced from PubChem (CID 58150821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).