CID 167677725

C44H56N6S2 — CID 167677725

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.NC1c2ccccc2CC12CCC(c1cnc(SCC3CC3)cn1)CC2.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C22H27N3S.C22H2.HN3.H2S.12H2/c23-21-18-4-2-1-3-17(18)11-22(21)9-7-16(8-10-22)19-12-25-20(13-24-19)26-14-15-5-6-15;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-2;;;;;;;;;;;;;/h1-4,12-13,15-16,21H,5-11,14,23H2;1-2H;1H;1H2;12*1H
InChIKeyVBJIKVDGESRIBU-UHFFFAOYSA-N
MW733.11 g/mol
LogP9.10
Rot. Bonds4

About CID 167677725

CID 167677725 (PubChem CID 167677725) has the molecular formula C44H56N6S2 and a molecular weight of 733.11 g/mol.

Molecular Properties

Compound NameCID 167677725
PubChem CID167677725
Molecular FormulaC44H56N6S2
Molecular Weight733.11 g/mol
Exact Mass732.40
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.NC1c2ccccc2CC12CCC(c1cnc(SCC3CC3)cn1)CC2.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C22H27N3S.C22H2.HN3.H2S.12H2/c23-21-18-4-2-1-3-17(18)11-22(21)9-7-16(8-10-22)19-12-25-20(13-24-19)26-14-15-5-6-15;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-2;;;;;;;;;;;;;/h1-4,12-13,15-16,21H,5-11,14,23H2;1-2H;1H;1H2;12*1H
InChIKeyVBJIKVDGESRIBU-UHFFFAOYSA-N
XLogP9.10
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.11
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167677725?
The IUPAC name of CID 167677725 (CID 167677725) is not available.
What is the SMILES notation for CID 167677725?
The canonical SMILES for CID 167677725 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.NC1c2ccccc2CC12CCC(c1cnc(SCC3CC3)cn1)CC2.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N.
What is the InChIKey of CID 167677725?
The InChIKey is VBJIKVDGESRIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S.C22H2.HN3.H2S.12H2/c23-21-18-4-2-1-3-17(18)11-22(21)9-7-16(8-10-22)19-12-25-20(13-24-19)26-14-15-5-6-15;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-2;;;;;;;;;;;;;/h1-4,12-13,15-16,21H,5-11,14,23H2;1-2H;1H;1H2;12*1H.
What are the key properties of CID 167677725?
CID 167677725 has a molecular weight of 733.11 g/mol, XLogP of 9.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167677725 is sourced from PubChem (CID 167677725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).