2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile

C25H42BrN — CID 143074535

IUPAC2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile
SMILESCCC1C2CC(CC)C3(Br)CC(C)CCC3(C)C2CCC1(CC#N)C(C)C
InChIInChI=1S/C25H42BrN/c1-7-19-15-20-21(8-2)24(13-14-27,17(3)4)12-10-22(20)23(6)11-9-18(5)16-25(19,23)26/h17-22H,7-13,15-16H2,1-6H3
InChIKeyITZDXNIUNMMTHU-UHFFFAOYSA-N
MW436.52 g/mol
LogP7.98
Rot. Bonds4

About 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile

2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile (PubChem CID 143074535) has the molecular formula C25H42BrN and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile
PubChem CID143074535
Molecular FormulaC25H42BrN
Molecular Weight436.52 g/mol
Exact Mass435.25
IUPAC Name2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile
SMILESCCC1C2CC(CC)C3(Br)CC(C)CCC3(C)C2CCC1(CC#N)C(C)C
InChIInChI=1S/C25H42BrN/c1-7-19-15-20-21(8-2)24(13-14-27,17(3)4)12-10-22(20)23(6)11-9-18(5)16-25(19,23)26/h17-22H,7-13,15-16H2,1-6H3
InChIKeyITZDXNIUNMMTHU-UHFFFAOYSA-N
XLogP7.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile?
The IUPAC name of 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile (CID 143074535) is 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile.
What is the SMILES notation for 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile?
The canonical SMILES for 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile is CCC1C2CC(CC)C3(Br)CC(C)CCC3(C)C2CCC1(CC#N)C(C)C.
What is the InChIKey of 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile?
The InChIKey is ITZDXNIUNMMTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BrN/c1-7-19-15-20-21(8-2)24(13-14-27,17(3)4)12-10-22(20)23(6)11-9-18(5)16-25(19,23)26/h17-22H,7-13,15-16H2,1-6H3.
What are the key properties of 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile?
2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile has a molecular weight of 436.52 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8a-bromo-1,9-diethyl-4b,7-dimethyl-2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-phenanthren-2-yl)acetonitrile is sourced from PubChem (CID 143074535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).