CID 90983056

C34H35BN4O7 — CID 90983056

About CID 90983056

CID 90983056 (PubChem CID 90983056) has the molecular formula C34H35BN4O7 and a molecular weight of 622.49 g/mol.

Molecular Properties

• Compound Name: CID 90983056
• PubChem CID: 90983056
• Molecular Formula: C34H35BN4O7
• Molecular Weight: 622.49 g/mol
• Exact Mass: 622.26
• IUPAC Name: —
• SMILES: [B]C(=O)N[C@H]1CCCCC=CC2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O
• InChI: InChI=1S/C34H35BN4O7/c1-45-22-13-14-24-27(15-22)36-26(20-9-5-4-6-10-20)17-29(24)46-23-16-28-30(40)38-34(32(42)43)18-21(34)11-7-2-3-8-12-25(37-33(35)44)31(41)39(28)19-23/h4-7,9-11,13-15,17,21,23,25,28H,2-3,8,12,16,18-19H2,1H3,(H,37,44)(H,38,40)(H,42,43)/t21?,23-,25+,28+,34-/m1/s1
• InChIKey: INQHXRBZYIYTHH-UBTXCJLDSA-N
• XLogP: 3.60
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 90983056?

The IUPAC name of CID 90983056 (CID 90983056) is not available.

What is the SMILES notation for CID 90983056?

The canonical SMILES for CID 90983056 is [B]C(=O)N[C@H]1CCCCC=CC2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C1=O.

What is the InChIKey of CID 90983056?

The InChIKey is INQHXRBZYIYTHH-UBTXCJLDSA-N. The full InChI is InChI=1S/C34H35BN4O7/c1-45-22-13-14-24-27(15-22)36-26(20-9-5-4-6-10-20)17-29(24)46-23-16-28-30(40)38-34(32(42)43)18-21(34)11-7-2-3-8-12-25(37-33(35)44)31(41)39(28)19-23/h4-7,9-11,13-15,17,21,23,25,28H,2-3,8,12,16,18-19H2,1H3,(H,37,44)(H,38,40)(H,42,43)/t21?,23-,25+,28+,34-/m1/s1.

What are the key properties of CID 90983056?

CID 90983056 has a molecular weight of 622.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 90983056 is sourced from PubChem (CID 90983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).