CID 157390232

C120H135B3F12IN14O9 — CID 157390232

About CID 157390232

CID 157390232 (PubChem CID 157390232) has the molecular formula C120H135B3F12IN14O9 and a molecular weight of 2304.80 g/mol.

Molecular Properties

• Compound Name: CID 157390232
• PubChem CID: 157390232
• Molecular Formula: C120H135B3F12IN14O9
• Molecular Weight: 2304.80 g/mol
• Exact Mass: 2303.97
• IUPAC Name: —
• SMILES: C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.Cc1cc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)ccc1C1CCN([B]C=O)CC1.Cc1cc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)ccc1C1CCNCC1.I
• InChI: InChI=1S/C30H32BF3N3O3.C30H28BF3N3O3.C29H31BF3N4O2.C28H31F3N4O.3CH4.HI/c2*1-20-15-21(7-9-25(20)23-11-13-37(14-12-23)31-19-38)16-28-35-18-26(30(32,33)34)27(36-28)10-8-22-5-3-4-6-24(22)17-29(39)40-2;1-19-14-20(6-8-24(19)22-10-12-37(13-11-22)30-18-38)15-28-35-17-25(29(31,32)33)26(36-28)9-7-21-4-2-3-5-23(21)16-27(34)39;1-18-14-19(6-8-23(18)21-10-12-33-13-11-21)15-27-34-17-24(28(29,30)31)25(35-27)9-7-20-4-2-3-5-22(20)16-26(32)36;;;;/h3-7,9,15,18-19,23H,8,10-14,16-17H2,1-2H3;3-7,9,15,18-19,23H,11-14,16-17H2,1-2H3;2-6,8,14,17-18,22H,7,9-13,15-16H2,1H3,(H2,34,39);2-6,8,14,17,21,33H,7,9-13,15-16H2,1H3,(H2,32,36);3*1H4;1H
• InChIKey: UCQRLLDRPHESOD-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 314.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.80
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157390232?

The IUPAC name of CID 157390232 (CID 157390232) is not available.

What is the SMILES notation for CID 157390232?

The canonical SMILES for CID 157390232 is C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.Cc1cc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)ccc1C1CCN([B]C=O)CC1.Cc1cc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(N)=O)n2)ccc1C1CCNCC1.I.

What is the InChIKey of CID 157390232?

The InChIKey is UCQRLLDRPHESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BF3N3O3.C30H28BF3N3O3.C29H31BF3N4O2.C28H31F3N4O.3CH4.HI/c2*1-20-15-21(7-9-25(20)23-11-13-37(14-12-23)31-19-38)16-28-35-18-26(30(32,33)34)27(36-28)10-8-22-5-3-4-6-24(22)17-29(39)40-2;1-19-14-20(6-8-24(19)22-10-12-37(13-11-22)30-18-38)15-28-35-17-25(29(31,32)33)26(36-28)9-7-21-4-2-3-5-23(21)16-27(34)39;1-18-14-19(6-8-23(18)21-10-12-33-13-11-21)15-27-34-17-24(28(29,30)31)25(35-27)9-7-20-4-2-3-5-22(20)16-26(32)36;;;;/h3-7,9,15,18-19,23H,8,10-14,16-17H2,1-2H3;3-7,9,15,18-19,23H,11-14,16-17H2,1-2H3;2-6,8,14,17-18,22H,7,9-13,15-16H2,1H3,(H2,34,39);2-6,8,14,17,21,33H,7,9-13,15-16H2,1H3,(H2,32,36);3*1H4;1H.

What are the key properties of CID 157390232?

CID 157390232 has a molecular weight of 2304.80 g/mol, XLogP of 20.78, 35 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157390232 is sourced from PubChem (CID 157390232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).