CID 169428027

C40H76B2 — CID 169428027

IUPAC—
SMILESC.C.CC1C2C3CCCC3CCC2C2CCCCC2[C@@H]1C.CC1C2C3CCCC3CCC2C2CCCCC2[C@H]1C.[B].[B].[H][2H].[H][2H]
InChIInChI=1S/2C19H32.2CH4.2B.2H2/c2*1-12-13(2)19-16-9-5-6-14(16)10-11-18(19)17-8-4-3-7-15(12)17;;;;;;/h2*12-19H,3-11H2,1-2H3;2*1H4;;;2*1H/t2*12-,13?,14?,15?,16?,17?,18?,19?;;;;;;/m10....../s1/i;;;;;;2*1+1
InChIKeyQBIUVQKZPMBKGA-DOCPSATDSA-N
MW580.68 g/mol
LogP12.04
Rot. Bonds

About CID 169428027

CID 169428027 (PubChem CID 169428027) has the molecular formula C40H76B2 and a molecular weight of 580.68 g/mol.

Molecular Properties

Compound NameCID 169428027
PubChem CID169428027
Molecular FormulaC40H76B2
Molecular Weight580.68 g/mol
Exact Mass580.63
IUPAC Name—
SMILESC.C.CC1C2C3CCCC3CCC2C2CCCCC2[C@@H]1C.CC1C2C3CCCC3CCC2C2CCCCC2[C@H]1C.[B].[B].[H][2H].[H][2H]
InChIInChI=1S/2C19H32.2CH4.2B.2H2/c2*1-12-13(2)19-16-9-5-6-14(16)10-11-18(19)17-8-4-3-7-15(12)17;;;;;;/h2*12-19H,3-11H2,1-2H3;2*1H4;;;2*1H/t2*12-,13?,14?,15?,16?,17?,18?,19?;;;;;;/m10....../s1/i;;;;;;2*1+1
InChIKeyQBIUVQKZPMBKGA-DOCPSATDSA-N
XLogP12.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 91056108
1,2-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 143144045
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
1,2-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 565551
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-10-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,8b-dodecahydrobiphenylen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 144809758
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
7,8-dimethylbicyclo[4.2.0]octane;ethane
CID 158084419
pentakis(1-cyclopentyl-2-methylcyclopentane);methane
CID 162268906
1-(4-cyclohexylcyclohexyl)-2,3-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 143294229
nonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triacontane
CID 91087023

Frequently Asked Questions

What is the IUPAC name of CID 169428027?
The IUPAC name of CID 169428027 (CID 169428027) is not available.
What is the SMILES notation for CID 169428027?
The canonical SMILES for CID 169428027 is C.C.CC1C2C3CCCC3CCC2C2CCCCC2[C@@H]1C.CC1C2C3CCCC3CCC2C2CCCCC2[C@H]1C.[B].[B].[H][2H].[H][2H].
What is the InChIKey of CID 169428027?
The InChIKey is QBIUVQKZPMBKGA-DOCPSATDSA-N. The full InChI is InChI=1S/2C19H32.2CH4.2B.2H2/c2*1-12-13(2)19-16-9-5-6-14(16)10-11-18(19)17-8-4-3-7-15(12)17;;;;;;/h2*12-19H,3-11H2,1-2H3;2*1H4;;;2*1H/t2*12-,13?,14?,15?,16?,17?,18?,19?;;;;;;/m10....../s1/i;;;;;;2*1+1.
What are the key properties of CID 169428027?
CID 169428027 has a molecular weight of 580.68 g/mol, XLogP of 12.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428027 is sourced from PubChem (CID 169428027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).