CID 160863046

C128H81BN17O3P3 — CID 160863046

About CID 160863046

CID 160863046 (PubChem CID 160863046) has the molecular formula C128H81BN17O3P3 and a molecular weight of 2008.91 g/mol.

Molecular Properties

• Compound Name: CID 160863046
• PubChem CID: 160863046
• Molecular Formula: C128H81BN17O3P3
• Molecular Weight: 2008.91 g/mol
• Exact Mass: 2007.60
• IUPAC Name: —
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C44H32N2.C36H28O3P2.C30H20N2.C18N12.BHNP/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;1-2-3/h1-32H;1-28H;1-20H;;3H
• InChIKey: ACZHYPAFYXRWIF-UHFFFAOYSA-N
• XLogP: 29.74
• TPSA: 253.29 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.91
LogP ≤ 5	29.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160863046?

The IUPAC name of CID 160863046 (CID 160863046) is not available.

What is the SMILES notation for CID 160863046?

The canonical SMILES for CID 160863046 is O=P(c1ccccc1)(c1ccccc1)c1ccccc1Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 160863046?

The InChIKey is ACZHYPAFYXRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C36H28O3P2.C30H20N2.C18N12.BHNP/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;1-2-3/h1-32H;1-28H;1-20H;;3H.

What are the key properties of CID 160863046?

CID 160863046 has a molecular weight of 2008.91 g/mol, XLogP of 29.74, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160863046 is sourced from PubChem (CID 160863046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).