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

C47H45BO3 — CID 161287571

IUPAC10-[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
SMILES[2H]C([2H])([2H])c1c(-c2ccc(C)c(-c3cccc4c3OC(C)(C)c3ccccc3OB4C)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1C2(C)C([2H])([2H])[2H]
InChIInChI=1S/C47H45BO3/c1-28-24-26-32(30(3)42(28)34-16-14-20-38-44(34)49-40-22-12-10-18-36(40)46(38,5)6)33-27-25-29(2)43(31(33)4)35-17-15-21-39-45(35)50-47(7,8)37-19-11-13-23-41(37)51-48(39)9/h10-27H,1-9H3/i3D3,5D3
InChIKeyMNCRFVFKKOSOAT-OVJRARTCSA-N
MW674.72 g/mol
LogP11.89
Rot. Bonds5

About 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

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 (PubChem CID 161287571) has the molecular formula C47H45BO3 and a molecular weight of 674.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID161287571
Molecular FormulaC47H45BO3
Molecular Weight674.72 g/mol
Exact Mass674.38
IUPAC Name10-[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
SMILES[2H]C([2H])([2H])c1c(-c2ccc(C)c(-c3cccc4c3OC(C)(C)c3ccccc3OB4C)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1C2(C)C([2H])([2H])[2H]
InChIInChI=1S/C47H45BO3/c1-28-24-26-32(30(3)42(28)34-16-14-20-38-44(34)49-40-22-12-10-18-36(40)46(38,5)6)33-27-25-29(2)43(31(33)4)35-17-15-21-39-45(35)50-47(7,8)37-19-11-13-23-41(37)51-48(39)9/h10-27H,1-9H3/i3D3,5D3
InChIKeyMNCRFVFKKOSOAT-OVJRARTCSA-N
XLogP11.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene
CID 159611658
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
9-[3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]carbazole
CID 158992744
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
4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
CID 134165296
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-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1c(-c2ccc(C)c(-c3cccc4c3OC(C)(C)c3ccccc3OB4C)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1C2(C)C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is MNCRFVFKKOSOAT-OVJRARTCSA-N. The full InChI is InChI=1S/C47H45BO3/c1-28-24-26-32(30(3)42(28)34-16-14-20-38-44(34)49-40-22-12-10-18-36(40)46(38,5)6)33-27-25-29(2)43(31(33)4)35-17-15-21-39-45(35)50-47(7,8)37-19-11-13-23-41(37)51-48(39)9/h10-27H,1-9H3/i3D3,5D3.
What are the key properties of 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?
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 has a molecular weight of 674.72 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161287571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).