bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

C68H86F12N2O12P2 — CID 139204140

IUPACbis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCOc1cc(C23CC4CC(C2)CC(c2cc(OC)c(OC)c(OC)c2)(C4)C3)cc(OC)c1OC.COc1cc(C23CC4CC(C2)CC(c2cc(OC)c(OC)c(OC)c2)(C4)C3)cc(OC)c1OC.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/2C28H36O6.C12H14N2.2F6P/c2*1-29-21-8-19(9-22(30-2)25(21)33-5)27-12-17-7-18(13-27)15-28(14-17,16-27)20-10-23(31-3)26(34-6)24(11-20)32-4;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h2*8-11,17-18H,7,12-16H2,1-6H3;3-10H,1-2H3;;/q;;+2;2*-1
InChIKeyNHCMLVQRPWNPKD-UHFFFAOYSA-N
MW1413.36 g/mol
LogP18.82
Rot. Bonds17

About bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (PubChem CID 139204140) has the molecular formula C68H86F12N2O12P2 and a molecular weight of 1413.36 g/mol. Its IUPAC name is bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Namebis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
PubChem CID139204140
Molecular FormulaC68H86F12N2O12P2
Molecular Weight1413.36 g/mol
Exact Mass1412.55
IUPAC Namebis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCOc1cc(C23CC4CC(C2)CC(c2cc(OC)c(OC)c(OC)c2)(C4)C3)cc(OC)c1OC.COc1cc(C23CC4CC(C2)CC(c2cc(OC)c(OC)c(OC)c2)(C4)C3)cc(OC)c1OC.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/2C28H36O6.C12H14N2.2F6P/c2*1-29-21-8-19(9-22(30-2)25(21)33-5)27-12-17-7-18(13-27)15-28(14-17,16-27)20-10-23(31-3)26(34-6)24(11-20)32-4;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h2*8-11,17-18H,7,12-16H2,1-6H3;3-10H,1-2H3;;/q;;+2;2*-1
InChIKeyNHCMLVQRPWNPKD-UHFFFAOYSA-N
XLogP18.82
TPSA118.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.36
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (CID 139204140) is bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is COc1cc(C23CC4CC(C2)CC(c2cc(OC)c(OC)c(OC)c2)(C4)C3)cc(OC)c1OC.COc1cc(C23CC4CC(C2)CC(c2cc(OC)c(OC)c(OC)c2)(C4)C3)cc(OC)c1OC.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The InChIKey is NHCMLVQRPWNPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36O6.C12H14N2.2F6P/c2*1-29-21-8-19(9-22(30-2)25(21)33-5)27-12-17-7-18(13-27)15-28(14-17,16-27)20-10-23(31-3)26(34-6)24(11-20)32-4;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h2*8-11,17-18H,7,12-16H2,1-6H3;3-10H,1-2H3;;/q;;+2;2*-1.
What are the key properties of bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate has a molecular weight of 1413.36 g/mol, XLogP of 18.82, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139204140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).