N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine

C70H39NSi — CID 162267954

IUPACN-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)C2=CC3CCC([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C3C=C2c2ccccc21
InChIInChI=1S/C70H39NSi/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-51-57-70(58-52-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)65-54-50-49-53-62(65)64-60-63-61(59-66(64)70)55-56-67(63)72(9,10)71(68(3,4)5)69(6,7)8/h1-2,49-50,53-54,59-61,63,67H,55-56H2,3-10H3
InChIKeyPXEWTEKTOAJKNN-UHFFFAOYSA-N
MW922.17 g/mol
LogP7.10
Rot. Bonds2

About N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine

N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine (PubChem CID 162267954) has the molecular formula C70H39NSi and a molecular weight of 922.17 g/mol. Its IUPAC name is N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine
PubChem CID162267954
Molecular FormulaC70H39NSi
Molecular Weight922.17 g/mol
Exact Mass921.29
IUPAC NameN-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)C2=CC3CCC([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C3C=C2c2ccccc21
InChIInChI=1S/C70H39NSi/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-51-57-70(58-52-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)65-54-50-49-53-62(65)64-60-63-61(59-66(64)70)55-56-67(63)72(9,10)71(68(3,4)5)69(6,7)8/h1-2,49-50,53-54,59-61,63,67H,55-56H2,3-10H3
InChIKeyPXEWTEKTOAJKNN-UHFFFAOYSA-N
XLogP7.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.17
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine?
The IUPAC name of N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine (CID 162267954) is N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine.
What is the SMILES notation for N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine?
The canonical SMILES for N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC1(C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)C2=CC3CCC([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C3C=C2c2ccccc21.
What is the InChIKey of N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine?
The InChIKey is PXEWTEKTOAJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H39NSi/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-51-57-70(58-52-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)65-54-50-49-53-62(65)64-60-63-61(59-66(64)70)55-56-67(63)72(9,10)71(68(3,4)5)69(6,7)8/h1-2,49-50,53-54,59-61,63,67H,55-56H2,3-10H3.
What are the key properties of N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine?
N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine has a molecular weight of 922.17 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9,9-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-3-yl]-dimethylsilyl]-N-tert-butyl-2-methylpropan-2-amine is sourced from PubChem (CID 162267954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).