CID 158993969

C73H117N5 — CID 158993969

About CID 158993969

CID 158993969 (PubChem CID 158993969) has the molecular formula C73H117N5 and a molecular weight of 1127.15 g/mol.

Molecular Properties

• Compound Name: CID 158993969
• PubChem CID: 158993969
• Molecular Formula: C73H117N5
• Molecular Weight: 1127.15 g/mol
• Exact Mass: 1126.32
• IUPAC Name: —
• SMILES: C.CCc1ccc2c3ccccc3c3ccccc3c2n1.Cc1cc2c3ccccc3c3ccccc3c2cn1.[2H]Cc1ccc2c(c1)c1cnccc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
• InChI: InChI=1S/C19H15N.2C18H13N.C17H12N2.CH4.30H2/c1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-12-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18(17)11-19-12;1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-11-4-5-12-13-3-2-7-19-17(13)14-6-8-18-10-16(14)15(12)9-11;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-12H,2H2,1H3;2*2-11H,1H3;2-10H,1H3;1H4;30*1H/i;;2*1D;;30*1+1D
• InChIKey: JQMWFSGHJOHYTG-JHCLCCFRSA-N
• XLogP: 27.06
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.15
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158993969?

The IUPAC name of CID 158993969 (CID 158993969) is not available.

What is the SMILES notation for CID 158993969?

The canonical SMILES for CID 158993969 is C.CCc1ccc2c3ccccc3c3ccccc3c2n1.Cc1cc2c3ccccc3c3ccccc3c2cn1.[2H]Cc1ccc2c(c1)c1cnccc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].

What is the InChIKey of CID 158993969?

The InChIKey is JQMWFSGHJOHYTG-JHCLCCFRSA-N. The full InChI is InChI=1S/C19H15N.2C18H13N.C17H12N2.CH4.30H2/c1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-12-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18(17)11-19-12;1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-11-4-5-12-13-3-2-7-19-17(13)14-6-8-18-10-16(14)15(12)9-11;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-12H,2H2,1H3;2*2-11H,1H3;2-10H,1H3;1H4;30*1H/i;;2*1D;;30*1+1D.

What are the key properties of CID 158993969?

CID 158993969 has a molecular weight of 1127.15 g/mol, XLogP of 27.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158993969 is sourced from PubChem (CID 158993969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).