[tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium

C39H52N3Si+ — CID 162284572

About [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium

[tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium (PubChem CID 162284572) has the molecular formula C39H52N3Si+ and a molecular weight of 590.95 g/mol. Its IUPAC name is [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium.

Molecular Properties

• Compound Name: [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium
• PubChem CID: 162284572
• Molecular Formula: C39H52N3Si+
• Molecular Weight: 590.95 g/mol
• Exact Mass: 590.39
• IUPAC Name: [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium
• SMILES: CC1(C)C2=CC3C(C=C2c2ccc(N(c4ccccc4)c4ccccc4)cc21)CCC3[Si](C)(C)N(C(C)(C)C)[N+](C)(C)C
• InChI: InChI=1S/C39H52N3Si/c1-38(2,3)41(42(6,7)8)43(9,10)37-24-21-28-25-34-32-23-22-31(26-35(32)39(4,5)36(34)27-33(28)37)40(29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,22-23,25-28,33,37H,21,24H2,1-10H3/q+1
• InChIKey: LCZMWXXTAVXISC-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.95
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium?

The IUPAC name of [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium (CID 162284572) is [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium.

What is the SMILES notation for [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium?

The canonical SMILES for [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium is CC1(C)C2=CC3C(C=C2c2ccc(N(c4ccccc4)c4ccccc4)cc21)CCC3[Si](C)(C)N(C(C)(C)C)[N+](C)(C)C.

What is the InChIKey of [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium?

The InChIKey is LCZMWXXTAVXISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N3Si/c1-38(2,3)41(42(6,7)8)43(9,10)37-24-21-28-25-34-32-23-22-31(26-35(32)39(4,5)36(34)27-33(28)37)40(29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,22-23,25-28,33,37H,21,24H2,1-10H3/q+1.

What are the key properties of [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium?

[tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium has a molecular weight of 590.95 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl-[[9,9-dimethyl-7-(N-phenylanilino)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluoren-1-yl]-dimethylsilyl]amino]-trimethylazanium is sourced from PubChem (CID 162284572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).