3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide

C37H42O6P2 — CID 139969616

IUPAC3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCc1cc(C)c(-c2ccccc2)c(C)c1CP1(=O)OCC2(CO1)COP(=O)(Cc1c(C)cc(C)c(-c3ccccc3)c1C)OC2
InChIInChI=1S/C37H42O6P2/c1-25-17-27(3)35(31-13-9-7-10-14-31)29(5)33(25)19-44(38)40-21-37(22-41-44)23-42-45(39,43-24-37)20-34-26(2)18-28(4)36(30(34)6)32-15-11-8-12-16-32/h7-18H,19-24H2,1-6H3
InChIKeyFSIBZUPDPHDUAC-UHFFFAOYSA-N
MW644.69 g/mol
LogP10.04
Rot. Bonds6

About 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide

3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (PubChem CID 139969616) has the molecular formula C37H42O6P2 and a molecular weight of 644.69 g/mol. Its IUPAC name is 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.

Molecular Properties

Compound Name3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
PubChem CID139969616
Molecular FormulaC37H42O6P2
Molecular Weight644.69 g/mol
Exact Mass644.25
IUPAC Name3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCc1cc(C)c(-c2ccccc2)c(C)c1CP1(=O)OCC2(CO1)COP(=O)(Cc1c(C)cc(C)c(-c3ccccc3)c1C)OC2
InChIInChI=1S/C37H42O6P2/c1-25-17-27(3)35(31-13-9-7-10-14-31)29(5)33(25)19-44(38)40-21-37(22-41-44)23-42-45(39,43-24-37)20-34-26(2)18-28(4)36(30(34)6)32-15-11-8-12-16-32/h7-18H,19-24H2,1-6H3
InChIKeyFSIBZUPDPHDUAC-UHFFFAOYSA-N
XLogP10.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide with MolForge

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Related Compounds

1,2,3,5-tetramethyl-4-phenylbenzene
CID 14973977
1,2,5-trimethyl-3,4-diphenylbenzene
CID 19420158
2-[2-(hydroxymethyl)-3,5-dimethyl-4-phenylphenyl]phenol
CID 174919827
4,6-dimethyl-2,3,5-triphenyl-1-benzofuran
CID 102583822
4-methyl-3,6-diphenyl-1H-pyridin-2-one
CID 621416
5-methyl-4-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide
CID 141057235
6-methyl-7-phenylcyclopenta[b]pyran
CID 91228870
CID 140811984
CID 140811984
6-hydroxy-2,4-dimethyl-3-phenylbenzaldehyde
CID 45097937
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
(3,5-dimethyl-2,6-diphenylphenyl)boronic acid
CID 178131684
N-(3,5-dimethyl-4-phenylphenyl)-3,5-dimethyl-4-phenylaniline
CID 167515773

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The IUPAC name of 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (CID 139969616) is 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.
What is the SMILES notation for 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The canonical SMILES for 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is Cc1cc(C)c(-c2ccccc2)c(C)c1CP1(=O)OCC2(CO1)COP(=O)(Cc1c(C)cc(C)c(-c3ccccc3)c1C)OC2.
What is the InChIKey of 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The InChIKey is FSIBZUPDPHDUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O6P2/c1-25-17-27(3)35(31-13-9-7-10-14-31)29(5)33(25)19-44(38)40-21-37(22-41-44)23-42-45(39,43-24-37)20-34-26(2)18-28(4)36(30(34)6)32-15-11-8-12-16-32/h7-18H,19-24H2,1-6H3.
What are the key properties of 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide has a molecular weight of 644.69 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(2,4,6-trimethyl-3-phenylphenyl)methyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is sourced from PubChem (CID 139969616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).