6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C40H30Br2O6P2 — CID 59931122

IUPAC6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(C)c(Op2oc3ccccc3c3ccccc3o2)c(-c2c(Br)c(C)cc(C)c2Op2oc3ccccc3c3ccccc3o2)c1Br
InChIInChI=1S/C40H30Br2O6P2/c1-23-21-25(3)39(47-49-43-31-17-9-5-13-27(31)28-14-6-10-18-32(28)44-49)35(37(23)41)36-38(42)24(2)22-26(4)40(36)48-50-45-33-19-11-7-15-29(33)30-16-8-12-20-34(30)46-50/h5-22H,1-4H3
InChIKeyAGSAIDGTODLALF-UHFFFAOYSA-N
MW828.43 g/mol
LogP15.00
Rot. Bonds5

About 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 59931122) has the molecular formula C40H30Br2O6P2 and a molecular weight of 828.43 g/mol. Its IUPAC name is 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID59931122
Molecular FormulaC40H30Br2O6P2
Molecular Weight828.43 g/mol
Exact Mass825.99
IUPAC Name6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(C)c(Op2oc3ccccc3c3ccccc3o2)c(-c2c(Br)c(C)cc(C)c2Op2oc3ccccc3c3ccccc3o2)c1Br
InChIInChI=1S/C40H30Br2O6P2/c1-23-21-25(3)39(47-49-43-31-17-9-5-13-27(31)28-14-6-10-18-32(28)44-49)35(37(23)41)36-38(42)24(2)22-26(4)40(36)48-50-45-33-19-11-7-15-29(33)30-16-8-12-20-34(30)46-50/h5-22H,1-4H3
InChIKeyAGSAIDGTODLALF-UHFFFAOYSA-N
XLogP15.00
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.43
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Related Compounds

13-[2-[2-(2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-3,5,6-trimethylphenyl]-3,4,6-trimethylphenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59931133
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270
benzo[d][1,3,2]benzodioxaphosphepin-6-yl propanoate
CID 57409602
6-naphthalen-1-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 14637273
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methoxy-3-methylphenyl)-4-methoxy-6-methylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;(2,4-dimethylphenoxy)-[2-(2,4-dimethylphenoxy)phosphanyloxyethoxy]phosphane
CID 91457715
tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate
CID 142046060
6-methylbenzo[d][1,3,2]benzodioxaphosphepine
CID 20673842
1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione
CID 58931655
6-[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]-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;11-[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]-4,6-dimethylphenoxy]-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 159415230
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 158305230
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 58444055
6-[2-(3-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 162782238

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 59931122) is 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is Cc1cc(C)c(Op2oc3ccccc3c3ccccc3o2)c(-c2c(Br)c(C)cc(C)c2Op2oc3ccccc3c3ccccc3o2)c1Br.
What is the InChIKey of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is AGSAIDGTODLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Br2O6P2/c1-23-21-25(3)39(47-49-43-31-17-9-5-13-27(31)28-14-6-10-18-32(28)44-49)35(37(23)41)36-38(42)24(2)22-26(4)40(36)48-50-45-33-19-11-7-15-29(33)30-16-8-12-20-34(30)46-50/h5-22H,1-4H3.
What are the key properties of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 828.43 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 59931122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).