CID 166145302

C55H98BN9O4P — CID 166145302

About CID 166145302

CID 166145302 (PubChem CID 166145302) has the molecular formula C55H98BN9O4P and a molecular weight of 991.23 g/mol.

Molecular Properties

• Compound Name: CID 166145302
• PubChem CID: 166145302
• Molecular Formula: C55H98BN9O4P
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.76
• IUPAC Name: —
• SMILES: C=CC(=O)N1C[B]C1.C=CN(C)C(C(=C)PC)C(C)C.CCC(=O)CCCCNN.CCCCN(CC)c1ccc2c(c1)c(CC(C)(C)CCC=O)c(-c1cccnc1C(C)OC)n2CC.CN.CN
• InChI: InChI=1S/C31H45N3O2.C10H20NP.C7H16N2O.C5H7BNO.2CH5N/c1-8-11-19-33(9-2)24-15-16-28-26(21-24)27(22-31(5,6)17-13-20-35)30(34(28)10-3)25-14-12-18-32-29(25)23(4)36-7;1-7-11(5)10(8(2)3)9(4)12-6;1-2-7(10)5-3-4-6-9-8;1-2-5(8)7-3-6-4-7;2*1-2/h12,14-16,18,20-21,23H,8-11,13,17,19,22H2,1-7H3;7-8,10,12H,1,4H2,2-3,5-6H3;9H,2-6,8H2,1H3;2H,1,3-4H2;2*2H2,1H3
• InChIKey: GIGVAEOEAZMOGB-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 178.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 166145302?

The IUPAC name of CID 166145302 (CID 166145302) is not available.

What is the SMILES notation for CID 166145302?

The canonical SMILES for CID 166145302 is C=CC(=O)N1C[B]C1.C=CN(C)C(C(=C)PC)C(C)C.CCC(=O)CCCCNN.CCCCN(CC)c1ccc2c(c1)c(CC(C)(C)CCC=O)c(-c1cccnc1C(C)OC)n2CC.CN.CN.

What is the InChIKey of CID 166145302?

The InChIKey is GIGVAEOEAZMOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2.C10H20NP.C7H16N2O.C5H7BNO.2CH5N/c1-8-11-19-33(9-2)24-15-16-28-26(21-24)27(22-31(5,6)17-13-20-35)30(34(28)10-3)25-14-12-18-32-29(25)23(4)36-7;1-7-11(5)10(8(2)3)9(4)12-6;1-2-7(10)5-3-4-6-9-8;1-2-5(8)7-3-6-4-7;2*1-2/h12,14-16,18,20-21,23H,8-11,13,17,19,22H2,1-7H3;7-8,10,12H,1,4H2,2-3,5-6H3;9H,2-6,8H2,1H3;2H,1,3-4H2;2*2H2,1H3.

What are the key properties of CID 166145302?

CID 166145302 has a molecular weight of 991.23 g/mol, XLogP of 9.90, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166145302 is sourced from PubChem (CID 166145302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).