1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

C37H43O3P — CID 140526541

IUPAC1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCOc1ccccc1-c1ccccc1CP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C37H43O3P/c1-24-18-27-22-28-19-25(2)21-32(37(6,7)8)35(28)40-41(39-34(27)31(20-24)36(3,4)5)23-26-14-10-11-15-29(26)30-16-12-13-17-33(30)38-9/h10-21H,22-23H2,1-9H3
InChIKeyJTVQXBCHIDEPGA-UHFFFAOYSA-N
MW566.72 g/mol
LogP10.45
Rot. Bonds4

About 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 140526541) has the molecular formula C37H43O3P and a molecular weight of 566.72 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID140526541
Molecular FormulaC37H43O3P
Molecular Weight566.72 g/mol
Exact Mass566.29
IUPAC Name1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCOc1ccccc1-c1ccccc1CP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C37H43O3P/c1-24-18-27-22-28-19-25(2)21-32(37(6,7)8)35(28)40-41(39-34(27)31(20-24)36(3,4)5)23-26-14-10-11-15-29(26)30-16-12-13-17-33(30)38-9/h10-21H,22-23H2,1-9H3
InChIKeyJTVQXBCHIDEPGA-UHFFFAOYSA-N
XLogP10.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 172720375
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-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-[(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
O-[[2-(2-methoxyphenyl)phenyl]methyl]hydroxylamine
CID 67132008
CID 59444465
CID 59444465
[5-(2-methoxyphenyl)-2-methylfuran-3-yl]methanol
CID 68515517
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-[2-bis(4-methoxyphenoxy)phosphanyloxyphenyl]phenyl] bis(4-methoxyphenyl) phosphite;(2-diphenoxyphosphanyloxyphenyl) diphenyl phosphite;[2-(2-diphenoxyphosphanyloxyphenyl)phenyl] diphenyl phosphite;6,12,18-trimethyl-2,22,23-trioxa-1-phosphapentacyclo[12.8.2.03,8.010,24.016,21]tetracosa-3(8),4,6,10,12,14(24),16(21),17,19-nonaene
CID 158273538
4-tert-butyl-2-[2-[5-tert-butyl-2-hydroxy-3-(2-methoxyphenyl)phenyl]ethyl]-6-(2-methoxyphenyl)phenol
CID 153304760
N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine
CID 22909918

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 140526541) is 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is COc1ccccc1-c1ccccc1CP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is JTVQXBCHIDEPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43O3P/c1-24-18-27-22-28-19-25(2)21-32(37(6,7)8)35(28)40-41(39-34(27)31(20-24)36(3,4)5)23-26-14-10-11-15-29(26)30-16-12-13-17-33(30)38-9/h10-21H,22-23H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 566.72 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 140526541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).