N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine

C66H117NSi — CID 162290628

About N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine

N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine (PubChem CID 162290628) has the molecular formula C66H117NSi and a molecular weight of 952.75 g/mol. Its IUPAC name is N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine
• PubChem CID: 162290628
• Molecular Formula: C66H117NSi
• Molecular Weight: 952.75 g/mol
• Exact Mass: 951.90
• IUPAC Name: N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine
• SMILES: CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)C2=CC3C(C)C(C)C([Si](C)(C)N(C4CCCCC4)C(C)(C)C)C3C=C2c2ccccc21
• InChI: InChI=1S/C66H117NSi/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-51-66(52-46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)62-50-44-43-49-58(62)60-53-61-59(54-63(60)66)55(3)56(4)64(61)68(8,9)67(65(5,6)7)57-47-41-40-42-48-57/h43-44,49-50,53-57,59,61,64H,10-42,45-48,51-52H2,1-9H3
• InChIKey: IJQCIOPCGDVOOV-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.75
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine?

The IUPAC name of N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine (CID 162290628) is N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine.

What is the SMILES notation for N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine?

The canonical SMILES for N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine is CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)C2=CC3C(C)C(C)C([Si](C)(C)N(C4CCCCC4)C(C)(C)C)C3C=C2c2ccccc21.

What is the InChIKey of N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine?

The InChIKey is IJQCIOPCGDVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H117NSi/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-51-66(52-46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)62-50-44-43-49-58(62)60-53-61-59(54-63(60)66)55(3)56(4)64(61)68(8,9)67(65(5,6)7)57-47-41-40-42-48-57/h43-44,49-50,53-57,59,61,64H,10-42,45-48,51-52H2,1-9H3.

What are the key properties of N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine?

N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine has a molecular weight of 952.75 g/mol, XLogP of 22.09, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(1,2-dimethyl-9,9-dioctadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine is sourced from PubChem (CID 162290628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).