CID 159030115

C79H80F6N14O5 — CID 159030115

About CID 159030115

CID 159030115 (PubChem CID 159030115) has the molecular formula C79H80F6N14O5 and a molecular weight of 1419.59 g/mol.

Molecular Properties

• Compound Name: CID 159030115
• PubChem CID: 159030115
• Molecular Formula: C79H80F6N14O5
• Molecular Weight: 1419.59 g/mol
• Exact Mass: 1418.63
• IUPAC Name: —
• SMILES: C.C.C#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.O=O.[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
• InChI: InChI=1S/C30H28F3N5O.C17H13N3O2.C17H4.C13H18F3N3.2CH4.HN3.O2.4H2/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;;;1-3-2;1-2;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;1H,2H3;2-3,8H,4-7,9,17H2,1H3;2*1H4;1H;;4*1H
• InChIKey: JUTWGRHKZSUJBG-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 237.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.59
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of CID 159030115?

The IUPAC name of CID 159030115 (CID 159030115) is not available.

What is the SMILES notation for CID 159030115?

The canonical SMILES for CID 159030115 is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.O=O.[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N.

What is the InChIKey of CID 159030115?

The InChIKey is JUTWGRHKZSUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O.C17H13N3O2.C17H4.C13H18F3N3.2CH4.HN3.O2.4H2/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;;;1-3-2;1-2;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;1H,2H3;2-3,8H,4-7,9,17H2,1H3;2*1H4;1H;;4*1H.

What are the key properties of CID 159030115?

CID 159030115 has a molecular weight of 1419.59 g/mol, XLogP of 12.75, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159030115 is sourced from PubChem (CID 159030115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).