CID 165011986

C155H281N6O9SSe — CID 165011986

About CID 165011986

CID 165011986 (PubChem CID 165011986) has the molecular formula C155H281N6O9SSe and a molecular weight of 2484.01 g/mol.

Molecular Properties

• Compound Name: CID 165011986
• PubChem CID: 165011986
• Molecular Formula: C155H281N6O9SSe
• Molecular Weight: 2484.01 g/mol
• Exact Mass: 2483.06
• IUPAC Name: —
• SMILES: CC(=O)CC(C)C.CC(=O)CC(C)C.CC(=O)CCC(C)C.CC(=O)CCC(C)C.CC(C)(C)C.CC(C)C(C)C.CC(C)C(C)O.CC(C)CC(C)C.CC(C)CCCN=C(N)N.CC(C)C[Se].CC(C)Cc1cc2ccccc2[nH]1.CC(C)Cc1ccccc1.CC(C)Cc1cnc[nH]1.CCC(C)C.CCC(C)C.CCC(C)C(C)C.CCCCCC(C)C.CSCCC(C)C.Cc1ccc(CC(C)C)cc1.Cc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C24H20O4.C12H15N.C11H16.C10H14.C8H18.C7H17N3.C7H12N2.2C7H14O.2C7H16.2C6H12O.C6H14S.C6H14.C5H12O.3C5H12.C4H9Se/c1-13(2)15-5-8-18-17(11-15)23(26)28-24(18)19-7-4-14(3)10-21(19)27-22-12-16(25)6-9-20(22)24;1-9(2)7-11-8-10-5-3-4-6-12(10)13-11;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)8-10-6-4-3-5-7-10;1-4-5-6-7-8(2)3;1-6(2)4-3-5-10-7(8)9;1-6(2)3-7-4-8-5-9-7;2*1-6(2)4-5-7(3)8;1-6(2)5-7(3)4;1-5-7(4)6(2)3;2*1-5(2)4-6(3)7;1-6(2)4-5-7-3;1-5(2)6(3)4;1-4(2)5(3)6;1-5(2,3)4;2*1-4-5(2)3;1-4(2)3-5/h4-13,25H,1-3H3;3-6,8-9,13H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;6H,3-5H2,1-2H3,(H4,8,9,10);4-6H,3H2,1-2H3,(H,8,9);2*6H,4-5H2,1-3H3;2*6-7H,5H2,1-4H3;2*5H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;1-4H3;2*5H,4H2,1-3H3;4H,3H2,1-2H3
• InChIKey: KDDGNDWUYFQFER-UHFFFAOYSA-N
• XLogP: 46.11
• TPSA: 253.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.01
LogP ≤ 5	46.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165011986?

The IUPAC name of CID 165011986 (CID 165011986) is not available.

What is the SMILES notation for CID 165011986?

The canonical SMILES for CID 165011986 is CC(=O)CC(C)C.CC(=O)CC(C)C.CC(=O)CCC(C)C.CC(=O)CCC(C)C.CC(C)(C)C.CC(C)C(C)C.CC(C)C(C)O.CC(C)CC(C)C.CC(C)CCCN=C(N)N.CC(C)C[Se].CC(C)Cc1cc2ccccc2[nH]1.CC(C)Cc1ccccc1.CC(C)Cc1cnc[nH]1.CCC(C)C.CCC(C)C.CCC(C)C(C)C.CCCCCC(C)C.CSCCC(C)C.Cc1ccc(CC(C)C)cc1.Cc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(C(C)C)ccc21.

What is the InChIKey of CID 165011986?

The InChIKey is KDDGNDWUYFQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4.C12H15N.C11H16.C10H14.C8H18.C7H17N3.C7H12N2.2C7H14O.2C7H16.2C6H12O.C6H14S.C6H14.C5H12O.3C5H12.C4H9Se/c1-13(2)15-5-8-18-17(11-15)23(26)28-24(18)19-7-4-14(3)10-21(19)27-22-12-16(25)6-9-20(22)24;1-9(2)7-11-8-10-5-3-4-6-12(10)13-11;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)8-10-6-4-3-5-7-10;1-4-5-6-7-8(2)3;1-6(2)4-3-5-10-7(8)9;1-6(2)3-7-4-8-5-9-7;2*1-6(2)4-5-7(3)8;1-6(2)5-7(3)4;1-5-7(4)6(2)3;2*1-5(2)4-6(3)7;1-6(2)4-5-7-3;1-5(2)6(3)4;1-4(2)5(3)6;1-5(2,3)4;2*1-4-5(2)3;1-4(2)3-5/h4-13,25H,1-3H3;3-6,8-9,13H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;6H,3-5H2,1-2H3,(H4,8,9,10);4-6H,3H2,1-2H3,(H,8,9);2*6H,4-5H2,1-3H3;2*6-7H,5H2,1-4H3;2*5H,4H2,1-3H3;6H,4-5H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;1-4H3;2*5H,4H2,1-3H3;4H,3H2,1-2H3.

What are the key properties of CID 165011986?

CID 165011986 has a molecular weight of 2484.01 g/mol, XLogP of 46.11, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165011986 is sourced from PubChem (CID 165011986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).