CID 160782126

C43H56N45V16-15 — CID 160782126

IUPAC—
SMILESCc1[c-]nn[nH]1.Cc1c[n-]nn1.Cc1cnn[n-]1.Cc1n[c-][nH]n1.Cc1n[n-]c(C)n1.Cc1nc[n-]n1.Cc1ncn[n-]1.Cc1nn[n-]c1C.Cc1nnc(C)[n-]1.Cc1nnc[n-]1.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[c-]1c[nH]nn1.[c-]1ncn[nH]1.c1c[n-]nn1.c1nc[n-]n1.c1nnc[n-]1
InChIInChI=1S/3C4H6N3.7C3H4N3.5C2H2N3.16V/c2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;4*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3;3*1-3-2-5-4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;/h3*1-2H3;1H3,(H,4,5,6);3*2H,1H3;1H3,(H,4,5,6);2*2H,1H3;1H,(H,3,4,5);2*1-2H;1H,(H,3,4,5);1-2H;;;;;;;;;;;;;;;;/q15*-1;;;;;;;;;;;;;;;;
InChIKeyJNRLQMCKJCIOPZ-UHFFFAOYSA-N
MW2018.34 g/mol
LogP-3.84
Rot. Bonds

About CID 160782126

CID 160782126 (PubChem CID 160782126) has the molecular formula C43H56N45V16-15 and a molecular weight of 2018.34 g/mol.

Molecular Properties

Compound NameCID 160782126
PubChem CID160782126
Molecular FormulaC43H56N45V16-15
Molecular Weight2018.34 g/mol
Exact Mass2017.69
IUPAC Name—
SMILESCc1[c-]nn[nH]1.Cc1c[n-]nn1.Cc1cnn[n-]1.Cc1n[c-][nH]n1.Cc1n[n-]c(C)n1.Cc1nc[n-]n1.Cc1ncn[n-]1.Cc1nn[n-]c1C.Cc1nnc(C)[n-]1.Cc1nnc[n-]1.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[c-]1c[nH]nn1.[c-]1ncn[nH]1.c1c[n-]nn1.c1nc[n-]n1.c1nnc[n-]1
InChIInChI=1S/3C4H6N3.7C3H4N3.5C2H2N3.16V/c2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;4*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3;3*1-3-2-5-4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;/h3*1-2H3;1H3,(H,4,5,6);3*2H,1H3;1H3,(H,4,5,6);2*2H,1H3;1H,(H,3,4,5);2*1-2H;1H,(H,3,4,5);1-2H;;;;;;;;;;;;;;;;/q15*-1;;;;;;;;;;;;;;;;
InChIKeyJNRLQMCKJCIOPZ-UHFFFAOYSA-N
XLogP-3.84
TPSA604.96 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002018.34
LogP ≤ 5-3.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160782126?
The IUPAC name of CID 160782126 (CID 160782126) is not available.
What is the SMILES notation for CID 160782126?
The canonical SMILES for CID 160782126 is Cc1[c-]nn[nH]1.Cc1c[n-]nn1.Cc1cnn[n-]1.Cc1n[c-][nH]n1.Cc1n[n-]c(C)n1.Cc1nc[n-]n1.Cc1ncn[n-]1.Cc1nn[n-]c1C.Cc1nnc(C)[n-]1.Cc1nnc[n-]1.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[c-]1c[nH]nn1.[c-]1ncn[nH]1.c1c[n-]nn1.c1nc[n-]n1.c1nnc[n-]1.
What is the InChIKey of CID 160782126?
The InChIKey is JNRLQMCKJCIOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H6N3.7C3H4N3.5C2H2N3.16V/c2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;4*1-3-4-2-5-6-3;3*1-3-2-4-6-5-3;3*1-3-2-5-4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;/h3*1-2H3;1H3,(H,4,5,6);3*2H,1H3;1H3,(H,4,5,6);2*2H,1H3;1H,(H,3,4,5);2*1-2H;1H,(H,3,4,5);1-2H;;;;;;;;;;;;;;;;/q15*-1;;;;;;;;;;;;;;;;.
What are the key properties of CID 160782126?
CID 160782126 has a molecular weight of 2018.34 g/mol, XLogP of -3.84, 0 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160782126 is sourced from PubChem (CID 160782126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).