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

C60H105NSi — CID 162290585

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

N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine (PubChem CID 162290585) has the molecular formula C60H105NSi and a molecular weight of 868.59 g/mol. Its IUPAC name is N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine
• PubChem CID: 162290585
• Molecular Formula: C60H105NSi
• Molecular Weight: 868.59 g/mol
• Exact Mass: 867.80
• IUPAC Name: N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine
• SMILES: CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)C2=CC3CCC([Si](C)(C)N(C4CCCCC4)C(C)(C)C)C3C=C2c2ccccc21
• InChI: InChI=1S/C60H105NSi/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-39-47-60(48-40-33-31-29-27-25-23-21-19-17-15-13-11-9-2)56-44-38-37-43-53(56)55-50-54-51(49-57(55)60)45-46-58(54)62(6,7)61(59(3,4)5)52-41-35-34-36-42-52/h37-38,43-44,49-52,54,58H,8-36,39-42,45-48H2,1-7H3
• InChIKey: NTXCBUYBVCZERL-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 33
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.59
LogP ≤ 5	20.04
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-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine?

The IUPAC name of N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine (CID 162290585) is N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine.

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

The canonical SMILES for N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)C2=CC3CCC([Si](C)(C)N(C4CCCCC4)C(C)(C)C)C3C=C2c2ccccc21.

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

The InChIKey is NTXCBUYBVCZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H105NSi/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-39-47-60(48-40-33-31-29-27-25-23-21-19-17-15-13-11-9-2)56-44-38-37-43-53(56)55-50-54-51(49-57(55)60)45-46-58(54)62(6,7)61(59(3,4)5)52-41-35-34-36-42-52/h37-38,43-44,49-52,54,58H,8-36,39-42,45-48H2,1-7H3.

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

N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine has a molecular weight of 868.59 g/mol, XLogP of 20.04, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(9,9-dihexadecyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl)-dimethylsilyl]cyclohexanamine is sourced from PubChem (CID 162290585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).