2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane

C34H44N2Si — CID 177442151

IUPAC2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC1=C(c2ccccc2)CN=CC(Cc2ccccc2)=C1N1CCCC1)(C(C)C)C(C)C
InChIInChI=1S/C34H44N2Si/c1-26(2)37(27(3)4,28(5)6)22-19-32-33(30-17-11-8-12-18-30)25-35-24-31(23-29-15-9-7-10-16-29)34(32)36-20-13-14-21-36/h7-12,15-18,24,26-28H,13-14,20-21,23,25H2,1-6H3
InChIKeyHSUJCHUJERRGMW-UHFFFAOYSA-N
MW508.83 g/mol
LogP8.34
Rot. Bonds7

About 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane

2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane (PubChem CID 177442151) has the molecular formula C34H44N2Si and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane
PubChem CID177442151
Molecular FormulaC34H44N2Si
Molecular Weight508.83 g/mol
Exact Mass508.33
IUPAC Name2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC1=C(c2ccccc2)CN=CC(Cc2ccccc2)=C1N1CCCC1)(C(C)C)C(C)C
InChIInChI=1S/C34H44N2Si/c1-26(2)37(27(3)4,28(5)6)22-19-32-33(30-17-11-8-12-18-30)25-35-24-31(23-29-15-9-7-10-16-29)34(32)36-20-13-14-21-36/h7-12,15-18,24,26-28H,13-14,20-21,23,25H2,1-6H3
InChIKeyHSUJCHUJERRGMW-UHFFFAOYSA-N
XLogP8.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane (CID 177442151) is 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC1=C(c2ccccc2)CN=CC(Cc2ccccc2)=C1N1CCCC1)(C(C)C)C(C)C.
What is the InChIKey of 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is HSUJCHUJERRGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2Si/c1-26(2)37(27(3)4,28(5)6)22-19-32-33(30-17-11-8-12-18-30)25-35-24-31(23-29-15-9-7-10-16-29)34(32)36-20-13-14-21-36/h7-12,15-18,24,26-28H,13-14,20-21,23,25H2,1-6H3.
What are the key properties of 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane?
2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 508.83 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-3-phenyl-5-pyrrolidin-1-yl-2H-azepin-4-yl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 177442151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).