2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol

C40H52NOP — CID 89356596

IUPAC2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol
SMILESCCCCCC(C)(Pc1ccccc1CN(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C40H52NOP/c1-9-10-19-26-40(8,35-28-31(38(2,3)4)27-34(37(35)42)39(5,6)7)43-36-25-18-17-20-30(36)29-41(32-21-13-11-14-22-32)33-23-15-12-16-24-33/h11-18,20-25,27-28,42-43H,9-10,19,26,29H2,1-8H3
InChIKeyZNRDFCIEOLWIFT-UHFFFAOYSA-N
MW593.84 g/mol
LogP11.12
Rot. Bonds11

About 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol

2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol (PubChem CID 89356596) has the molecular formula C40H52NOP and a molecular weight of 593.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol
PubChem CID89356596
Molecular FormulaC40H52NOP
Molecular Weight593.84 g/mol
Exact Mass593.38
IUPAC Name2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol
SMILESCCCCCC(C)(Pc1ccccc1CN(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C40H52NOP/c1-9-10-19-26-40(8,35-28-31(38(2,3)4)27-34(37(35)42)39(5,6)7)43-36-25-18-17-20-30(36)29-41(32-21-13-11-14-22-32)33-23-15-12-16-24-33/h11-18,20-25,27-28,42-43H,9-10,19,26,29H2,1-8H3
InChIKeyZNRDFCIEOLWIFT-UHFFFAOYSA-N
XLogP11.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.84
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol (CID 89356596) is 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol is CCCCCC(C)(Pc1ccccc1CN(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol?
The InChIKey is ZNRDFCIEOLWIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52NOP/c1-9-10-19-26-40(8,35-28-31(38(2,3)4)27-34(37(35)42)39(5,6)7)43-36-25-18-17-20-30(36)29-41(32-21-13-11-14-22-32)33-23-15-12-16-24-33/h11-18,20-25,27-28,42-43H,9-10,19,26,29H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol?
2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol has a molecular weight of 593.84 g/mol, XLogP of 11.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol is sourced from PubChem (CID 89356596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).