CID 158266662

C159H111B2Li2N4O3 — CID 158266662

About CID 158266662

CID 158266662 (PubChem CID 158266662) has the molecular formula C159H111B2Li2N4O3 and a molecular weight of 2162.17 g/mol.

Molecular Properties

• Compound Name: CID 158266662
• PubChem CID: 158266662
• Molecular Formula: C159H111B2Li2N4O3
• Molecular Weight: 2162.17 g/mol
• Exact Mass: 2160.92
• IUPAC Name: —
• SMILES: C.Cc1ccccc1N(c1ccc2ccc3c(N(c4ccccc4C)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12.[2H][B].[B].[CH3-].[Li+].[Li+].[O-]c1cccc2ccccc12.c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)cc1.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)ccc2c1
• InChI: InChI=1S/C54H36N2O2.C53H34N2.C40H26.C10H8O.CH4.CH3.BH.B.2Li/c1-33-13-3-7-19-43(33)55(47-21-11-17-39-37-15-5-9-23-49(37)57-53(39)47)45-31-27-35-26-30-42-46(32-28-36-25-29-41(45)51(35)52(36)42)56(44-20-8-4-14-34(44)2)48-22-12-18-40-38-16-6-10-24-50(38)58-54(40)48;1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42;1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;11-10-7-3-5-8-4-1-2-6-9(8)10;;;;;;/h3-32H,1-2H3;1-34H;1-26H;1-7,11H;1H4;1H3;1H;;;/q;;;;;-1;;;2*+1/p-1/i;;;;;;1D
• InChIKey: ASWHUJFQZDISPZ-WPEJIVRLSA-M
• XLogP: 37.52
• TPSA: 73.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2162.17
LogP ≤ 5	37.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158266662?

The IUPAC name of CID 158266662 (CID 158266662) is not available.

What is the SMILES notation for CID 158266662?

The canonical SMILES for CID 158266662 is C.Cc1ccccc1N(c1ccc2ccc3c(N(c4ccccc4C)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12.[2H][B].[B].[CH3-].[Li+].[Li+].[O-]c1cccc2ccccc12.c1ccc(-n2c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)nc3ccccc32)cc1.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)ccc2c1.

What is the InChIKey of CID 158266662?

The InChIKey is ASWHUJFQZDISPZ-WPEJIVRLSA-M. The full InChI is InChI=1S/C54H36N2O2.C53H34N2.C40H26.C10H8O.CH4.CH3.BH.B.2Li/c1-33-13-3-7-19-43(33)55(47-21-11-17-39-37-15-5-9-23-49(37)57-53(39)47)45-31-27-35-26-30-42-46(32-28-36-25-29-41(45)51(35)52(36)42)56(44-20-8-4-14-34(44)2)48-22-12-18-40-38-16-6-10-24-50(38)58-54(40)48;1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42;1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;11-10-7-3-5-8-4-1-2-6-9(8)10;;;;;;/h3-32H,1-2H3;1-34H;1-26H;1-7,11H;1H4;1H3;1H;;;/q;;;;;-1;;;2*+1/p-1/i;;;;;;1D;;;.

What are the key properties of CID 158266662?

CID 158266662 has a molecular weight of 2162.17 g/mol, XLogP of 37.52, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158266662 is sourced from PubChem (CID 158266662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).