9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C19H34 — CID 140778080

IUPAC9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILES[2H]C([2H])(C1CC2CCCCC2C2CCCCC21)C(C)(C)C
InChIInChI=1S/C19H34/c1-19(2,3)13-15-12-14-8-4-5-9-16(14)18-11-7-6-10-17(15)18/h14-18H,4-13H2,1-3H3/i13D2
InChIKeySUIDAHLHACVNJQ-KLTYLHELSA-N
MW264.49 g/mol
LogP6.06
Rot. Bonds1

About 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 140778080) has the molecular formula C19H34 and a molecular weight of 264.49 g/mol. Its IUPAC name is 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID140778080
Molecular FormulaC19H34
Molecular Weight264.49 g/mol
Exact Mass264.28
IUPAC Name9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILES[2H]C([2H])(C1CC2CCCCC2C2CCCCC21)C(C)(C)C
InChIInChI=1S/C19H34/c1-19(2,3)13-15-12-14-8-4-5-9-16(14)18-11-7-6-10-17(15)18/h14-18H,4-13H2,1-3H3/i13D2
InChIKeySUIDAHLHACVNJQ-KLTYLHELSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene with MolForge

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Related Compounds

2-(1,1-dideuterio-2,2-dimethylpropyl)tricyclo[4.4.0.03,8]decane
CID 153435429
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 21972
16-tert-butyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 123410307
[(1R,7R,8S)-8-bicyclo[5.2.0]nonanyl]methanol
CID 176573331
[1-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]methanamine
CID 69411723
2-methyl-N-(4-tetracyclo[12.4.0.02,6.07,12]octadecanylmethyl)propan-2-amine
CID 59100363
8-(2,2-dimethylbutyl)tricyclo[5.2.1.02,6]decane
CID 20743981
3-[2-(2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl)propan-2-yl]-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
CID 91521883
(1R,6S,7R)-bicyclo[4.2.0]octan-7-amine
CID 124833630
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene
CID 163896110
(2S,7R)-tricyclo[6.1.1.02,7]decane
CID 15939125

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 140778080) is 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is [2H]C([2H])(C1CC2CCCCC2C2CCCCC21)C(C)(C)C.
What is the InChIKey of 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is SUIDAHLHACVNJQ-KLTYLHELSA-N. The full InChI is InChI=1S/C19H34/c1-19(2,3)13-15-12-14-8-4-5-9-16(14)18-11-7-6-10-17(15)18/h14-18H,4-13H2,1-3H3/i13D2.
What are the key properties of 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 264.49 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-dideuterio-2,2-dimethylpropyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 140778080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).