CID 157056635

C39H45BrN8Sn3 — CID 157056635

IUPAC—
SMILESC[Sn](C)(C)c1cccc2cnc(Nc3ccc(C#N)cc3)nc12.C[Sn](C)C.C[Sn](C)C.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1
InChIInChI=1S/C15H9BrN4.C15H9N4.9CH3.3Sn/c16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12;16-9-11-5-7-13(8-6-11)18-15-17-10-12-3-1-2-4-14(12)19-15;;;;;;;;;;;;/h1-7,9H,(H,18,19,20);1-3,5-8,10H,(H,17,18,19);9*1H3;;;
InChIKeyAAVJBOTXWTUVMY-UHFFFAOYSA-N
MW1061.88 g/mol
LogP10.54
Rot. Bonds5

About CID 157056635

CID 157056635 (PubChem CID 157056635) has the molecular formula C39H45BrN8Sn3 and a molecular weight of 1061.88 g/mol.

Molecular Properties

Compound NameCID 157056635
PubChem CID157056635
Molecular FormulaC39H45BrN8Sn3
Molecular Weight1061.88 g/mol
Exact Mass1064.00
IUPAC Name—
SMILESC[Sn](C)(C)c1cccc2cnc(Nc3ccc(C#N)cc3)nc12.C[Sn](C)C.C[Sn](C)C.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1
InChIInChI=1S/C15H9BrN4.C15H9N4.9CH3.3Sn/c16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12;16-9-11-5-7-13(8-6-11)18-15-17-10-12-3-1-2-4-14(12)19-15;;;;;;;;;;;;/h1-7,9H,(H,18,19,20);1-3,5-8,10H,(H,17,18,19);9*1H3;;;
InChIKeyAAVJBOTXWTUVMY-UHFFFAOYSA-N
XLogP10.54
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.88
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 157056635?
The IUPAC name of CID 157056635 (CID 157056635) is not available.
What is the SMILES notation for CID 157056635?
The canonical SMILES for CID 157056635 is C[Sn](C)(C)c1cccc2cnc(Nc3ccc(C#N)cc3)nc12.C[Sn](C)C.C[Sn](C)C.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1.
What is the InChIKey of CID 157056635?
The InChIKey is AAVJBOTXWTUVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4.C15H9N4.9CH3.3Sn/c16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12;16-9-11-5-7-13(8-6-11)18-15-17-10-12-3-1-2-4-14(12)19-15;;;;;;;;;;;;/h1-7,9H,(H,18,19,20);1-3,5-8,10H,(H,17,18,19);9*1H3;;;.
What are the key properties of CID 157056635?
CID 157056635 has a molecular weight of 1061.88 g/mol, XLogP of 10.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157056635 is sourced from PubChem (CID 157056635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).