CID 139186982

C80H94B2N8O4Zn2 — CID 139186982

About CID 139186982

CID 139186982 (PubChem CID 139186982) has the molecular formula C80H94B2N8O4Zn2 and a molecular weight of 1384.09 g/mol.

Molecular Properties

• Compound Name: CID 139186982
• PubChem CID: 139186982
• Molecular Formula: C80H94B2N8O4Zn2
• Molecular Weight: 1384.09 g/mol
• Exact Mass: 1380.62
• IUPAC Name: —
• SMILES: C/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.C/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.CC1(C)OB(c2c3c[cH-]cnc-3c3ncccc23)OC1(C)C.CC1(C)OB(c2c3cc[cH-]nc-3c3ncccc23)OC1(C)C.[Zn+2].[Zn+2]
• InChI: InChI=1S/2C23H29N2.2C17H18BN2O2.2Zn/c2*1-14-9-16(3)22(17(4)10-14)24-20(7)13-21(8)25-23-18(5)11-15(2)12-19(23)6;2*1-16(2)17(3,4)22-18(21-16)13-11-7-5-9-19-14(11)15-12(13)8-6-10-20-15;;/h2*9-13H,1-8H3;2*5-10H,1-4H3;;/q4*-1;2*+2/b2*20-13-,25-21+
• InChIKey: FUVUTFATMKVENX-XXKMHUEYSA-N
• XLogP: 19.98
• TPSA: 141.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1384.09
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 139186982?

The IUPAC name of CID 139186982 (CID 139186982) is not available.

What is the SMILES notation for CID 139186982?

The canonical SMILES for CID 139186982 is C/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.C/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.CC1(C)OB(c2c3c[cH-]cnc-3c3ncccc23)OC1(C)C.CC1(C)OB(c2c3cc[cH-]nc-3c3ncccc23)OC1(C)C.[Zn+2].[Zn+2].

What is the InChIKey of CID 139186982?

The InChIKey is FUVUTFATMKVENX-XXKMHUEYSA-N. The full InChI is InChI=1S/2C23H29N2.2C17H18BN2O2.2Zn/c2*1-14-9-16(3)22(17(4)10-14)24-20(7)13-21(8)25-23-18(5)11-15(2)12-19(23)6;2*1-16(2)17(3,4)22-18(21-16)13-11-7-5-9-19-14(11)15-12(13)8-6-10-20-15;;/h2*9-13H,1-8H3;2*5-10H,1-4H3;;/q4*-1;2*+2/b2*20-13-,25-21+;;;;.

What are the key properties of CID 139186982?

CID 139186982 has a molecular weight of 1384.09 g/mol, XLogP of 19.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139186982 is sourced from PubChem (CID 139186982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).