1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate

C28H44F3N2O3PS — CID 139172717

IUPAC1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=C2\CCCC[N+]3=C2NCCC3)c(C(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H43N2P.CHF3O3S/c1-25(2,3)19-17-20(26(4,5)6)23(21(18-19)27(7,8)9)30-22-13-10-11-15-29-16-12-14-28-24(22)29;2-1(3,4)8(5,6)7/h17-18H,10-16H2,1-9H3;(H,5,6,7)
InChIKeyKERXSDWNLCWMRG-UHFFFAOYSA-N
MW576.71 g/mol
LogP5.96
Rot. Bonds1

About 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate

1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate (PubChem CID 139172717) has the molecular formula C28H44F3N2O3PS and a molecular weight of 576.71 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate
PubChem CID139172717
Molecular FormulaC28H44F3N2O3PS
Molecular Weight576.71 g/mol
Exact Mass576.28
IUPAC Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=C2\CCCC[N+]3=C2NCCC3)c(C(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H43N2P.CHF3O3S/c1-25(2,3)19-17-20(26(4,5)6)23(21(18-19)27(7,8)9)30-22-13-10-11-15-29-16-12-14-28-24(22)29;2-1(3,4)8(5,6)7/h17-18H,10-16H2,1-9H3;(H,5,6,7)
InChIKeyKERXSDWNLCWMRG-UHFFFAOYSA-N
XLogP5.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine
CID 101267339
1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
CID 134920180
(2,4,6-tritert-butylphenyl)-[1-(2,4,6-tritert-butylphenyl)phosphanylethylidene]phosphane
CID 16689735
1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;tetrakis(trifluoromethanesulfonate)
CID 56647118
4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate
CID 11858840
trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 21225895
trifluoromethanesulfonate;trimethylstannanylium
CID 119095664
bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate
CID 158228676
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156
5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
CID 139185714
7-tert-butyl-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 130466939
1,5-bis(trimethylsilyl)penta-2,4-diynylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 102522485

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate?
The IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate (CID 139172717) is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate?
The canonical SMILES for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate is CC(C)(C)c1cc(C(C)(C)C)c(/P=C2\CCCC[N+]3=C2NCCC3)c(C(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate?
The InChIKey is KERXSDWNLCWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N2P.CHF3O3S/c1-25(2,3)19-17-20(26(4,5)6)23(21(18-19)27(7,8)9)30-22-13-10-11-15-29-16-12-14-28-24(22)29;2-1(3,4)8(5,6)7/h17-18H,10-16H2,1-9H3;(H,5,6,7).
What are the key properties of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate?
1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate has a molecular weight of 576.71 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate is sourced from PubChem (CID 139172717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).