3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine

C26H29O2P — CID 20673828

IUPAC3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine
SMILESCC(C)(C)c1ccc2c(c1)OP(Oc1ccccc1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C26H29O2P/c1-25(2,3)18-12-14-21-22-15-13-19(26(4,5)6)17-24(22)29(28-23(21)16-18)27-20-10-8-7-9-11-20/h7-17H,1-6H3
InChIKeyNWTWEEKKTWFAHQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP7.36
Rot. Bonds2

About 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine

3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine (PubChem CID 20673828) has the molecular formula C26H29O2P and a molecular weight of 404.49 g/mol. Its IUPAC name is 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine.

Molecular Properties

Compound Name3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine
PubChem CID20673828
Molecular FormulaC26H29O2P
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine
SMILESCC(C)(C)c1ccc2c(c1)OP(Oc1ccccc1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C26H29O2P/c1-25(2,3)18-12-14-21-22-15-13-19(26(4,5)6)17-24(22)29(28-23(21)16-18)27-20-10-8-7-9-11-20/h7-17H,1-6H3
InChIKeyNWTWEEKKTWFAHQ-UHFFFAOYSA-N
XLogP7.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,10-ditert-butyltetraphenylene
CID 159208403
6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3,5-ditert-butylphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(3-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(4-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;2,4-ditert-butyl-6-[2-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine;4-methyl-6-[2-(4-methylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine
CID 160922561
(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
CID 70555095
6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine
CID 23454640
6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine
CID 165162022
6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 22965360
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
benzo[c][2,1]benzoxaphosphinin-6-yl-(3,5-dimethoxyphenyl)methanone
CID 57001362
8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one
CID 15754865
benzoyl 3-tert-butylbenzoate
CID 174291385
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid
CID 91143046

Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine?
The IUPAC name of 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine (CID 20673828) is 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine.
What is the SMILES notation for 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine?
The canonical SMILES for 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine is CC(C)(C)c1ccc2c(c1)OP(Oc1ccccc1)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine?
The InChIKey is NWTWEEKKTWFAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2P/c1-25(2,3)18-12-14-21-22-15-13-19(26(4,5)6)17-24(22)29(28-23(21)16-18)27-20-10-8-7-9-11-20/h7-17H,1-6H3.
What are the key properties of 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine?
3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine has a molecular weight of 404.49 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-6-phenoxybenzo[c][2,1]benzoxaphosphinine is sourced from PubChem (CID 20673828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).