4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium

C30H28N2+2 — CID 102308578

IUPAC4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium
SMILESc1ccc([C@@H]2C3C4C(C3[C@@H]2c2cc[nH+]cc2)[C@H](c2ccccc2)[C@@H]4c2cc[nH+]cc2)cc1
InChIInChI=1S/C30H26N2/c1-3-7-19(8-4-1)23-25(21-11-15-31-16-12-21)29-27(23)30-26(22-13-17-32-18-14-22)24(28(29)30)20-9-5-2-6-10-20/h1-18,23-30H/p+2/t23-,24+,25+,26-,27?,28?,29?,30?
InChIKeyFXHYGGDTODHZGC-VSAQYADASA-P
MW416.57 g/mol
LogP5.26
Rot. Bonds4

About 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium

4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium (PubChem CID 102308578) has the molecular formula C30H28N2+2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium.

Molecular Properties

Compound Name4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium
PubChem CID102308578
Molecular FormulaC30H28N2+2
Molecular Weight416.57 g/mol
Exact Mass416.22
IUPAC Name4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium
SMILESc1ccc([C@@H]2C3C4C(C3[C@@H]2c2cc[nH+]cc2)[C@H](c2ccccc2)[C@@H]4c2cc[nH+]cc2)cc1
InChIInChI=1S/C30H26N2/c1-3-7-19(8-4-1)23-25(21-11-15-31-16-12-21)29-27(23)30-26(22-13-17-32-18-14-22)24(28(29)30)20-9-5-2-6-10-20/h1-18,23-30H/p+2/t23-,24+,25+,26-,27?,28?,29?,30?
InChIKeyFXHYGGDTODHZGC-VSAQYADASA-P
XLogP5.26
TPSA28.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium with MolForge

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Related Compounds

2,3-diphenylcyclopropan-1-ol
CID 15400659
[(1S,3S)-2-bromo-3-phenylcyclopropyl]benzene
CID 135038673
7-phenyl-2,5-dioxabicyclo[4.1.0]heptane
CID 12910404
(2R,3S,4S,5R)-2,3,4,5-tetraphenyloxolane
CID 102288914
copper;5,6,7,8-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173350191
8-phenyl-2,6-diazoniabicyclo[5.1.0]octa-2,5-diene
CID 102436446
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
trans-(2S,3S)-N,N-dimethyl-2,3-diphenylcyclopropan-1-amine
CID 134994236
2-methyl-3-phenylcyclopropan-1-ol
CID 100919927
trans-(2R,3R)-2,3-diphenylcyclopropane-1-diazonium
CID 10106251
(1S,4S,5S,6R,7S)-2,4,5,7-tetraphenyl-3-azabicyclo[4.1.0]hept-2-ene
CID 100886473
diphenyliodanium;hydroiodide
CID 54604341

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium?
The IUPAC name of 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium (CID 102308578) is 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium.
What is the SMILES notation for 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium?
The canonical SMILES for 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium is c1ccc([C@@H]2C3C4C(C3[C@@H]2c2cc[nH+]cc2)[C@H](c2ccccc2)[C@@H]4c2cc[nH+]cc2)cc1.
What is the InChIKey of 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium?
The InChIKey is FXHYGGDTODHZGC-VSAQYADASA-P. The full InChI is InChI=1S/C30H26N2/c1-3-7-19(8-4-1)23-25(21-11-15-31-16-12-21)29-27(23)30-26(22-13-17-32-18-14-22)24(28(29)30)20-9-5-2-6-10-20/h1-18,23-30H/p+2/t23-,24+,25+,26-,27?,28?,29?,30?.
What are the key properties of 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium?
4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium has a molecular weight of 416.57 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R,7R,8S)-4,8-diphenyl-7-pyridin-1-ium-4-yl-3-tricyclo[4.2.0.02,5]octanyl]pyridin-1-ium is sourced from PubChem (CID 102308578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).