2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol

C42H54NO3P — CID 23419871

IUPAC2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol
SMILESCc1cc(CN2Cc3cc(C)cc(C(C)(C)C)c3OP(c3ccccc3)Oc3c(cc(C)cc3C(C)(C)C)C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H54NO3P/c1-27-18-30(37(44)34(21-27)40(4,5)6)24-43-25-31-19-28(2)22-35(41(7,8)9)38(31)45-47(33-16-14-13-15-17-33)46-39-32(26-43)20-29(3)23-36(39)42(10,11)12/h13-23,44H,24-26H2,1-12H3
InChIKeyZEWXLYKMPJYDLT-UHFFFAOYSA-N
MW651.87 g/mol
LogP10.82
Rot. Bonds3

About 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol

2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol (PubChem CID 23419871) has the molecular formula C42H54NO3P and a molecular weight of 651.87 g/mol. Its IUPAC name is 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol
PubChem CID23419871
Molecular FormulaC42H54NO3P
Molecular Weight651.87 g/mol
Exact Mass651.38
IUPAC Name2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol
SMILESCc1cc(CN2Cc3cc(C)cc(C(C)(C)C)c3OP(c3ccccc3)Oc3c(cc(C)cc3C(C)(C)C)C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H54NO3P/c1-27-18-30(37(44)34(21-27)40(4,5)6)24-43-25-31-19-28(2)22-35(41(7,8)9)38(31)45-47(33-16-14-13-15-17-33)46-39-32(26-43)20-29(3)23-36(39)42(10,11)12/h13-23,44H,24-26H2,1-12H3
InChIKeyZEWXLYKMPJYDLT-UHFFFAOYSA-N
XLogP10.82
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol with MolForge

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Launch Full Analysis

Related Compounds

1,9-ditert-butyl-5-ethyl-3,7-dimethyl-11-phenyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 58892286
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol
CID 88524964
2-tert-butyl-4-methyl-6-(3-phenylprop-2-enyl)phenol
CID 54476049
1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 140526541
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
CID 139758311
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol (CID 23419871) is 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol is Cc1cc(CN2Cc3cc(C)cc(C(C)(C)C)c3OP(c3ccccc3)Oc3c(cc(C)cc3C(C)(C)C)C2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol?
The InChIKey is ZEWXLYKMPJYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54NO3P/c1-27-18-30(37(44)34(21-27)40(4,5)6)24-43-25-31-19-28(2)22-35(41(7,8)9)38(31)45-47(33-16-14-13-15-17-33)46-39-32(26-43)20-29(3)23-36(39)42(10,11)12/h13-23,44H,24-26H2,1-12H3.
What are the key properties of 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol?
2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol has a molecular weight of 651.87 g/mol, XLogP of 10.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol is sourced from PubChem (CID 23419871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).