5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

C19H22 — CID 101091322

IUPAC5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
SMILES[2H]C([2H])([2H])C(C)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C19H22/c1-14(2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/i1D3
InChIKeyXPLHGLBSKQCTIB-FIBGUPNXSA-N
MW253.40 g/mol
LogP4.69
Rot. Bonds2

About 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (PubChem CID 101091322) has the molecular formula C19H22 and a molecular weight of 253.40 g/mol. Its IUPAC name is 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

Molecular Properties

Compound Name5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
PubChem CID101091322
Molecular FormulaC19H22
Molecular Weight253.40 g/mol
Exact Mass253.19
IUPAC Name5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
SMILES[2H]C([2H])([2H])C(C)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C19H22/c1-14(2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/i1D3
InChIKeyXPLHGLBSKQCTIB-FIBGUPNXSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane
CID 4093142
methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
CID 134851634
(1R,2R)-N,N'-bis(2,6-dimethylphenyl)-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
CID 101190103
(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
CID 101190100
1,5-diphenyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pentane-1,5-dione
CID 139053997
[11-di(propan-2-yl)phosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-di(propan-2-yl)phosphane
CID 11585762
5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene
CID 15184281
5-[(S)-tert-butylsulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 139190010
5,12-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 15073818
5-(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 21337608
5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane
CID 159004631
5-(2-iodoethynyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 134864318

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The IUPAC name of 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (CID 101091322) is 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.
What is the SMILES notation for 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The canonical SMILES for 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is [2H]C([2H])([2H])C(C)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The InChIKey is XPLHGLBSKQCTIB-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H22/c1-14(2)19-13-17-8-7-15-3-5-16(6-4-15)9-11-18(19)12-10-17/h3-6,10,12-14H,7-9,11H2,1-2H3/i1D3.
What are the key properties of 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene has a molecular weight of 253.40 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is sourced from PubChem (CID 101091322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).