CID 165028435

C66H71B2Br2N17O2P — CID 165028435

About CID 165028435

CID 165028435 (PubChem CID 165028435) has the molecular formula C66H71B2Br2N17O2P and a molecular weight of 1347.82 g/mol.

Molecular Properties

• Compound Name: CID 165028435
• PubChem CID: 165028435
• Molecular Formula: C66H71B2Br2N17O2P
• Molecular Weight: 1347.82 g/mol
• Exact Mass: 1345.43
• IUPAC Name: —
• SMILES: Brc1cnc2n[nH]nc2c1.C.C.CC(Nc1ncnc2ccc(-c3cnc4n[nH]nc4c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.[2H][B]P
• InChI: InChI=1S/C22H26BN3O2.C21H17N7.C16H14BrN3.C5H3BrN4.2CH4.BH3P/c1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-13(14-5-3-2-4-6-14)25-20-17-9-15(7-8-18(17)23-12-24-20)16-10-19-21(22-11-16)27-28-26-19;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;6-3-1-4-5(7-2-3)9-10-8-4;;;1-2/h6-15H,1-5H3,(H,24,25,26);2-13H,1H3,(H,23,24,25)(H,22,26,27,28);2-11H,1H3,(H,18,19,20);1-2H,(H,7,8,9,10);2*1H4;1H,2H2/i;;;;;;1D
• InChIKey: CGHGWFDYKUTMBL-YHUGICHZSA-N
• XLogP: 14.87
• TPSA: 240.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.82
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165028435?

The IUPAC name of CID 165028435 (CID 165028435) is not available.

What is the SMILES notation for CID 165028435?

The canonical SMILES for CID 165028435 is Brc1cnc2n[nH]nc2c1.C.C.CC(Nc1ncnc2ccc(-c3cnc4n[nH]nc4c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.[2H][B]P.

What is the InChIKey of CID 165028435?

The InChIKey is CGHGWFDYKUTMBL-YHUGICHZSA-N. The full InChI is InChI=1S/C22H26BN3O2.C21H17N7.C16H14BrN3.C5H3BrN4.2CH4.BH3P/c1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-13(14-5-3-2-4-6-14)25-20-17-9-15(7-8-18(17)23-12-24-20)16-10-19-21(22-11-16)27-28-26-19;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;6-3-1-4-5(7-2-3)9-10-8-4;;;1-2/h6-15H,1-5H3,(H,24,25,26);2-13H,1H3,(H,23,24,25)(H,22,26,27,28);2-11H,1H3,(H,18,19,20);1-2H,(H,7,8,9,10);2*1H4;1H,2H2/i;;;;;;1D.

What are the key properties of CID 165028435?

CID 165028435 has a molecular weight of 1347.82 g/mol, XLogP of 14.87, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165028435 is sourced from PubChem (CID 165028435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).