3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C34H33O5P — CID 14787685

IUPAC3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1cccc(C)c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)Oc2cccc3cccc(c23)O1
InChIInChI=1S/C34H33O5P/c1-22-12-7-13-23(2)32(22)37-40(38-33-24(3)14-8-15-25(33)4,39-34-26(5)16-9-17-27(34)6)35-29-20-10-18-28-19-11-21-30(36-40)31(28)29/h7-21H,1-6H3
InChIKeyXUDJCFWCRCPRRM-UHFFFAOYSA-N
MW552.61 g/mol
LogP9.83
Rot. Bonds6

About 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 14787685) has the molecular formula C34H33O5P and a molecular weight of 552.61 g/mol. Its IUPAC name is 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID14787685
Molecular FormulaC34H33O5P
Molecular Weight552.61 g/mol
Exact Mass552.21
IUPAC Name3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1cccc(C)c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)Oc2cccc3cccc(c23)O1
InChIInChI=1S/C34H33O5P/c1-22-12-7-13-23(2)32(22)37-40(38-33-24(3)14-8-15-25(33)4,39-34-26(5)16-9-17-27(34)6)35-29-20-10-18-28-19-11-21-30(36-40)31(28)29/h7-21H,1-6H3
InChIKeyXUDJCFWCRCPRRM-UHFFFAOYSA-N
XLogP9.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Related Compounds

2,2,2-tris(2,6-dimethylphenoxy)-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane
CID 14787683
1,8-dimethylnaphthalene;ethane
CID 91447117
4,5-dimethylphenanthrene;ethane
CID 143983787
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
1,5-dimethylnaphthalene
CID 162159355
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
N,N,8-trimethylnaphthalen-2-amine
CID 118617152
8-methylbenzo[k]fluoranthene
CID 13440508
3-[2-[[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]-2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 59106226
1-N,1-N,8-N,8-N,4-pentamethylnaphthalene-1,8-diamine
CID 15890494
(8-methylnaphthalen-1-yl)methanamine
CID 58219649
3-tert-butyl-2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 137456680

Frequently Asked Questions

What is the IUPAC name of 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 14787685) is 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Cc1cccc(C)c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)Oc2cccc3cccc(c23)O1.
What is the InChIKey of 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is XUDJCFWCRCPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33O5P/c1-22-12-7-13-23(2)32(22)37-40(38-33-24(3)14-8-15-25(33)4,39-34-26(5)16-9-17-27(34)6)35-29-20-10-18-28-19-11-21-30(36-40)31(28)29/h7-21H,1-6H3.
What are the key properties of 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 552.61 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-tris(2,6-dimethylphenoxy)-2,4-dioxa-3lambda5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 14787685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).