[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane

C36H45N2O3PSi — CID 87337887

IUPAC[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
SMILESCCOP(=O)(OCC)c1ccc2cc(-c3ccn([Si](C(C)C)(C(C)C)C(C)C)c3)cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C36H45N2O3PSi/c1-9-40-42(39,41-10-2)35-19-18-29-22-31(30-20-21-38(24-30)43(25(3)4,26(5)6)27(7)8)23-34(36(29)37-35)33-17-13-15-28-14-11-12-16-32(28)33/h11-27H,9-10H2,1-8H3
InChIKeyIAXQKYKKNDAPOK-UHFFFAOYSA-N
MW612.83 g/mol
LogP10.44
Rot. Bonds11

About [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane

[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane (PubChem CID 87337887) has the molecular formula C36H45N2O3PSi and a molecular weight of 612.83 g/mol. Its IUPAC name is [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
PubChem CID87337887
Molecular FormulaC36H45N2O3PSi
Molecular Weight612.83 g/mol
Exact Mass612.29
IUPAC Name[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
SMILESCCOP(=O)(OCC)c1ccc2cc(-c3ccn([Si](C(C)C)(C(C)C)C(C)C)c3)cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C36H45N2O3PSi/c1-9-40-42(39,41-10-2)35-19-18-29-22-31(30-20-21-38(24-30)43(25(3)4,26(5)6)27(7)8)23-34(36(29)37-35)33-17-13-15-28-14-11-12-16-32(28)33/h11-27H,9-10H2,1-8H3
InChIKeyIAXQKYKKNDAPOK-UHFFFAOYSA-N
XLogP10.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane (CID 87337887) is [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane is CCOP(=O)(OCC)c1ccc2cc(-c3ccn([Si](C(C)C)(C(C)C)C(C)C)c3)cc(-c3cccc4ccccc34)c2n1.
What is the InChIKey of [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
The InChIKey is IAXQKYKKNDAPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N2O3PSi/c1-9-40-42(39,41-10-2)35-19-18-29-22-31(30-20-21-38(24-30)43(25(3)4,26(5)6)27(7)8)23-34(36(29)37-35)33-17-13-15-28-14-11-12-16-32(28)33/h11-27H,9-10H2,1-8H3.
What are the key properties of [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane?
[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane has a molecular weight of 612.83 g/mol, XLogP of 10.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 87337887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).