1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine

C45H40O3 — CID 140937561

IUPAC1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc(-c3cccc4c3Oc3ccccc3C4(C)C)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1C(C)(C)O2
InChIInChI=1S/C45H40O3/c1-27-25-26-32(29(3)41(27)34-18-14-24-40-43(34)47-39-23-11-9-20-36(39)45(6,7)48-40)30-15-12-16-31(28(30)2)33-17-13-21-37-42(33)46-38-22-10-8-19-35(38)44(37,4)5/h8-26H,1-7H3/i1D3,2D3,3D3
InChIKeyUKELEIMUWNHDPW-GQALSZNTSA-N
MW637.87 g/mol
LogP12.46
Rot. Bonds6

About 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine

1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine (PubChem CID 140937561) has the molecular formula C45H40O3 and a molecular weight of 637.87 g/mol. Its IUPAC name is 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine.

Molecular Properties

Compound Name1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
PubChem CID140937561
Molecular FormulaC45H40O3
Molecular Weight637.87 g/mol
Exact Mass637.35
IUPAC Name1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc(-c3cccc4c3Oc3ccccc3C4(C)C)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1C(C)(C)O2
InChIInChI=1S/C45H40O3/c1-27-25-26-32(29(3)41(27)34-18-14-24-40-43(34)47-39-23-11-9-20-36(39)45(6,7)48-40)30-15-12-16-31(28(30)2)33-17-13-21-37-42(33)46-38-22-10-8-19-35(38)44(37,4)5/h8-26H,1-7H3/i1D3,2D3,3D3
InChIKeyUKELEIMUWNHDPW-GQALSZNTSA-N
XLogP12.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine with MolForge

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Related Compounds

10-[2,6-dimethyl-3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]-6,12,12-trimethylbenzo[c][1,5,2]benzodioxaborocine
CID 161287571
4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene
CID 159611658
4-[3-[3-([1]benzothiolo[2,3-b][1]benzothiol-4-yl)-2,4-bis(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-9,9-bis(trideuteriomethyl)xanthene
CID 168793067
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 140831756
9-[3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]carbazole
CID 158992744
4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
CID 134165296
4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333841
4-[4-[4-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793202
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155334577
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine?
The IUPAC name of 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine (CID 140937561) is 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine.
What is the SMILES notation for 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine?
The canonical SMILES for 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine is [2H]C([2H])([2H])c1ccc(-c2cccc(-c3cccc4c3Oc3ccccc3C4(C)C)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1C(C)(C)O2.
What is the InChIKey of 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine?
The InChIKey is UKELEIMUWNHDPW-GQALSZNTSA-N. The full InChI is InChI=1S/C45H40O3/c1-27-25-26-32(29(3)41(27)34-18-14-24-40-43(34)47-39-23-11-9-20-36(39)45(6,7)48-40)30-15-12-16-31(28(30)2)33-17-13-21-37-42(33)46-38-22-10-8-19-35(38)44(37,4)5/h8-26H,1-7H3/i1D3,2D3,3D3.
What are the key properties of 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine?
1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine has a molecular weight of 637.87 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine is sourced from PubChem (CID 140937561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).