CID 158841860

C70H74B2N8O12 — CID 158841860

About CID 158841860

CID 158841860 (PubChem CID 158841860) has the molecular formula C70H74B2N8O12 and a molecular weight of 1241.03 g/mol.

Molecular Properties

• Compound Name: CID 158841860
• PubChem CID: 158841860
• Molecular Formula: C70H74B2N8O12
• Molecular Weight: 1241.03 g/mol
• Exact Mass: 1240.56
• IUPAC Name: —
• SMILES: [B]C(=O)N[C@H]1CCCC/C=C/C2C[C@@]2(C(C)=O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O.[B]C(=O)N[C@H]1CCCC/C=C\C2C[C@@]2(C(C)=O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O
• InChI: InChI=1S/2C35H37BN4O6/c2*1-21(41)35-19-23(35)12-8-3-4-9-13-27(38-34(36)44)33(43)40-20-25(17-30(40)32(42)39-35)46-31-18-28(22-10-6-5-7-11-22)37-29-16-24(45-2)14-15-26(29)31/h2*5-8,10-12,14-16,18,23,25,27,30H,3-4,9,13,17,19-20H2,1-2H3,(H,38,44)(H,39,42)/b12-8+;12-8-/t2*23?,25-,27+,30+,35+/m11/s1
• InChIKey: GLCSXTGASXMGHA-FQYJOWABSA-N
• XLogP: 8.20
• TPSA: 253.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.03
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158841860?

The IUPAC name of CID 158841860 (CID 158841860) is not available.

What is the SMILES notation for CID 158841860?

The canonical SMILES for CID 158841860 is [B]C(=O)N[C@H]1CCCC/C=C/C2C[C@@]2(C(C)=O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O.[B]C(=O)N[C@H]1CCCC/C=C\C2C[C@@]2(C(C)=O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O.

What is the InChIKey of CID 158841860?

The InChIKey is GLCSXTGASXMGHA-FQYJOWABSA-N. The full InChI is InChI=1S/2C35H37BN4O6/c2*1-21(41)35-19-23(35)12-8-3-4-9-13-27(38-34(36)44)33(43)40-20-25(17-30(40)32(42)39-35)46-31-18-28(22-10-6-5-7-11-22)37-29-16-24(45-2)14-15-26(29)31/h2*5-8,10-12,14-16,18,23,25,27,30H,3-4,9,13,17,19-20H2,1-2H3,(H,38,44)(H,39,42)/b12-8+;12-8-/t2*23?,25-,27+,30+,35+/m11/s1.

What are the key properties of CID 158841860?

CID 158841860 has a molecular weight of 1241.03 g/mol, XLogP of 8.20, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158841860 is sourced from PubChem (CID 158841860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).