3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C27H31O3P — CID 22967870

IUPAC3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc2c(c(C(C)C)c1)OP(=O)(c1ccccc1)Oc1c(cc(C)cc1C(C)C)C2
InChIInChI=1S/C27H31O3P/c1-17(2)24-14-19(5)12-21-16-22-13-20(6)15-25(18(3)4)27(22)30-31(28,29-26(21)24)23-10-8-7-9-11-23/h7-15,17-18H,16H2,1-6H3
InChIKeyGMSJLIBUQRHYTQ-UHFFFAOYSA-N
MW434.52 g/mol
LogP7.43
Rot. Bonds3

About 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 22967870) has the molecular formula C27H31O3P and a molecular weight of 434.52 g/mol. Its IUPAC name is 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID22967870
Molecular FormulaC27H31O3P
Molecular Weight434.52 g/mol
Exact Mass434.20
IUPAC Name3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc2c(c(C(C)C)c1)OP(=O)(c1ccccc1)Oc1c(cc(C)cc1C(C)C)C2
InChIInChI=1S/C27H31O3P/c1-17(2)24-14-19(5)12-21-16-22-13-20(6)15-25(18(3)4)27(22)30-31(28,29-26(21)24)23-10-8-7-9-11-23/h7-15,17-18H,16H2,1-6H3
InChIKeyGMSJLIBUQRHYTQ-UHFFFAOYSA-N
XLogP7.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 57.43
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

11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139891935
11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 19706021
CID 22967795
CID 22967795
6-methyl-4-propan-2-yl-1,3-dihydro-2-benzofuran
CID 174193585
1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 24860053
2,5-dimethyl-1-phenyl-1λ5-phosphole 1-oxide
CID 59167240
4,5-dimethyl-2-phenyl-3H-1,2λ5-oxaphosphole 2-oxide
CID 134935004
2,3,7,8-tetramethyl-5,10-diphenylphosphanthrene 5,10-dioxide
CID 102415355
5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 100998882
bicyclo[4.1.0]hepta-1,3,5-triene;toluene
CID 173262949
CID 122205003
CID 122205003
5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167296583

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 22967870) is 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1cc2c(c(C(C)C)c1)OP(=O)(c1ccccc1)Oc1c(cc(C)cc1C(C)C)C2.
What is the InChIKey of 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is GMSJLIBUQRHYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O3P/c1-17(2)24-14-19(5)12-21-16-22-13-20(6)15-25(18(3)4)27(22)30-31(28,29-26(21)24)23-10-8-7-9-11-23/h7-15,17-18H,16H2,1-6H3.
What are the key properties of 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 434.52 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 22967870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).