lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde

C87H125AlBrLiN2O5 — CID 160971183

About lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde

lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde (PubChem CID 160971183) has the molecular formula C87H125AlBrLiN2O5 and a molecular weight of 1392.79 g/mol. Its IUPAC name is lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde.

Molecular Properties

• Compound Name: lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
• PubChem CID: 160971183
• Molecular Formula: C87H125AlBrLiN2O5
• Molecular Weight: 1392.79 g/mol
• Exact Mass: 1390.87
• IUPAC Name: lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
• SMILES: C1CCOC1.C1CCOC1.CC1=C(/C=C/c2cccc(Br)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(C(O)C(C)(C)C#N)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(C(O)C(C)(C)CN)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(C=O)c2)C(C)(C)CCC1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C22H33NO.C22H29NO.C18H22O.C17H21Br.2C4H8O.Al.Li.4H/c2*1-16-8-7-13-21(2,3)19(16)12-11-17-9-6-10-18(14-17)20(24)22(4,5)15-23;1-14-6-5-11-18(2,3)17(14)10-9-15-7-4-8-16(12-15)13-19;1-13-6-5-11-17(2,3)16(13)10-9-14-7-4-8-15(18)12-14;2*1-2-4-5-3-1;;;;;;/h6,9-12,14,20,24H,7-8,13,15,23H2,1-5H3;6,9-12,14,20,24H,7-8,13H2,1-5H3;4,7-10,12-13H,5-6,11H2,1-3H3;4,7-10,12H,5-6,11H2,1-3H3;2*1-4H2;;;;;;/q;;;;;;;+1;;;;-1/b2*12-11+;2*10-9+
• InChIKey: FPRMKVKMEJPDJF-PZCBGCGBSA-N
• XLogP: 19.61
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.79
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?

The IUPAC name of lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde (CID 160971183) is lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde.

What is the SMILES notation for lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?

The canonical SMILES for lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde is C1CCOC1.C1CCOC1.CC1=C(/C=C/c2cccc(Br)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(C(O)C(C)(C)C#N)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(C(O)C(C)(C)CN)c2)C(C)(C)CCC1.CC1=C(/C=C/c2cccc(C=O)c2)C(C)(C)CCC1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?

The InChIKey is FPRMKVKMEJPDJF-PZCBGCGBSA-N. The full InChI is InChI=1S/C22H33NO.C22H29NO.C18H22O.C17H21Br.2C4H8O.Al.Li.4H/c2*1-16-8-7-13-21(2,3)19(16)12-11-17-9-6-10-18(14-17)20(24)22(4,5)15-23;1-14-6-5-11-18(2,3)17(14)10-9-15-7-4-8-16(12-15)13-19;1-13-6-5-11-17(2,3)16(13)10-9-14-7-4-8-15(18)12-14;2*1-2-4-5-3-1;;;;;;/h6,9-12,14,20,24H,7-8,13,15,23H2,1-5H3;6,9-12,14,20,24H,7-8,13H2,1-5H3;4,7-10,12-13H,5-6,11H2,1-3H3;4,7-10,12H,5-6,11H2,1-3H3;2*1-4H2;;;;;;/q;;;;;;;+1;;;;-1/b2*12-11+;2*10-9+;;;;;;;;.

What are the key properties of lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde?

lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde has a molecular weight of 1392.79 g/mol, XLogP of 19.61, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;3-amino-2,2-dimethyl-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol;1-bromo-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzene;hydride;3-hydroxy-2,2-dimethyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile;oxolane;3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 160971183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).