3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

C20H24O2P+ — CID 139755071

IUPAC3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1ccc2c(c1)o[p+](=O)c1ccc(C(C)(C)C)cc21
InChIInChI=1S/C20H24O2P/c1-19(2,3)13-8-10-18-16(11-13)15-9-7-14(20(4,5)6)12-17(15)22-23(18)21/h7-12H,1-6H3/q+1
InChIKeyWSQYMINALJSEGK-UHFFFAOYSA-N
MW327.38 g/mol
LogP6.92
Rot. Bonds

About 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 139755071) has the molecular formula C20H24O2P+ and a molecular weight of 327.38 g/mol. Its IUPAC name is 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
PubChem CID139755071
Molecular FormulaC20H24O2P+
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1ccc2c(c1)o[p+](=O)c1ccc(C(C)(C)C)cc21
InChIInChI=1S/C20H24O2P/c1-19(2,3)13-8-10-18-16(11-13)15-9-7-14(20(4,5)6)12-17(15)22-23(18)21/h7-12H,1-6H3/q+1
InChIKeyWSQYMINALJSEGK-UHFFFAOYSA-N
XLogP6.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755076
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755068
3-propylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 172802278
2,8-ditert-butyldibenzofuran
CID 14914466
3-bromo-7-tert-butyldibenzofuran
CID 134401866
6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione
CID 122227213
2,7-ditert-butylxanthen-9-one
CID 10859809
6,15,24-tritert-butyl-9,18,27-trioxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 163848105
3,9-ditert-butylindeno[1,2-b]fluorene-6,12-dione
CID 11784207
6-tert-butyl-3-chloro-1-benzofuran
CID 153011852
5,13,21,29-tetratert-butyl-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
CID 172539511
3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139659586

Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (CID 139755071) is 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is CC(C)(C)c1ccc2c(c1)o[p+](=O)c1ccc(C(C)(C)C)cc21.
What is the InChIKey of 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is WSQYMINALJSEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2P/c1-19(2,3)13-8-10-18-16(11-13)15-9-7-14(20(4,5)6)12-17(15)22-23(18)21/h7-12H,1-6H3/q+1.
What are the key properties of 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 327.38 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 139755071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).