CID 160658648

C150H108B20N6P4-4 — CID 160658648

About CID 160658648

CID 160658648 (PubChem CID 160658648) has the molecular formula C150H108B20N6P4-4 and a molecular weight of 2334.69 g/mol.

Molecular Properties

• Compound Name: CID 160658648
• PubChem CID: 160658648
• Molecular Formula: C150H108B20N6P4-4
• Molecular Weight: 2334.69 g/mol
• Exact Mass: 2336.95
• IUPAC Name: —
• SMILES: Cc1ccc2c3cccc4c3n(c2c1)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1.Cc1cccc2c3cccc4c3n(c12)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1.[B]1B2B3[BH2-]P123NP12(c3ccc4c(c3)c3cccc5c3n4-c3cccc4c3B5c3ccccc3C4(c3ccccc3)c3ccccc3)B3[BH2-]B1B32.[B]1B2B3[BH2-]P123NP12(c3ccc4c5c3c3ccccc3n5-c3cccc5c3B4c3ccccc3C5(c3ccccc3)c3ccccc3)B3[BH2-]B1B32
• InChI: InChI=1S/2C38H26BN.2C37H28B9N2P2/c1-25-13-10-18-28-29-19-11-23-33-37(29)40(36(25)28)34-24-12-21-31-35(34)39(33)32-22-9-8-20-30(32)38(31,26-14-4-2-5-15-26)27-16-6-3-7-17-27;1-25-22-23-28-29-16-10-20-33-37(29)40(35(28)24-25)34-21-11-18-31-36(34)39(33)32-19-9-8-17-30(32)38(31,26-12-4-2-5-13-26)27-14-6-3-7-15-27;1-3-12-24(13-4-1)37(25-14-5-2-6-15-25)27-17-8-9-19-29(27)41-30-22-23-33(49(42-38-43(49)46(42)49)47-50-39-44(50)45(50)40-50)34-26-16-7-10-20-31(26)48(36(30)34)32-21-11-18-28(37)35(32)41;1-3-11-24(12-4-1)37(25-13-5-2-6-14-25)29-16-7-8-18-31(29)41-32-19-9-15-27-28-23-26(21-22-33(28)48(36(27)32)34-20-10-17-30(37)35(34)41)49(42-38-43(49)46(42)49)47-50-39-44(50)45(50)40-50/h2*2-24H,1H3;2*1-23,47H,38-39H2/q;;2*-2
• InChIKey: PHKWVCMLVMYNBJ-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 43.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2334.69
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 160658648?

The IUPAC name of CID 160658648 (CID 160658648) is not available.

What is the SMILES notation for CID 160658648?

The canonical SMILES for CID 160658648 is Cc1ccc2c3cccc4c3n(c2c1)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1.Cc1cccc2c3cccc4c3n(c12)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1.[B]1B2B3[BH2-]P123NP12(c3ccc4c(c3)c3cccc5c3n4-c3cccc4c3B5c3ccccc3C4(c3ccccc3)c3ccccc3)B3[BH2-]B1B32.[B]1B2B3[BH2-]P123NP12(c3ccc4c5c3c3ccccc3n5-c3cccc5c3B4c3ccccc3C5(c3ccccc3)c3ccccc3)B3[BH2-]B1B32.

What is the InChIKey of CID 160658648?

The InChIKey is PHKWVCMLVMYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H26BN.2C37H28B9N2P2/c1-25-13-10-18-28-29-19-11-23-33-37(29)40(36(25)28)34-24-12-21-31-35(34)39(33)32-22-9-8-20-30(32)38(31,26-14-4-2-5-15-26)27-16-6-3-7-17-27;1-25-22-23-28-29-16-10-20-33-37(29)40(35(28)24-25)34-21-11-18-31-36(34)39(33)32-19-9-8-17-30(32)38(31,26-12-4-2-5-13-26)27-14-6-3-7-15-27;1-3-12-24(13-4-1)37(25-14-5-2-6-15-25)27-17-8-9-19-29(27)41-30-22-23-33(49(42-38-43(49)46(42)49)47-50-39-44(50)45(50)40-50)34-26-16-7-10-20-31(26)48(36(30)34)32-21-11-18-28(37)35(32)41;1-3-11-24(12-4-1)37(25-13-5-2-6-14-25)29-16-7-8-18-31(29)41-32-19-9-15-27-28-23-26(21-22-33(28)48(36(27)32)34-20-10-17-30(37)35(34)41)49(42-38-43(49)46(42)49)47-50-39-44(50)45(50)40-50/h2*2-24H,1H3;2*1-23,47H,38-39H2/q;;2*-2.

What are the key properties of CID 160658648?

CID 160658648 has a molecular weight of 2334.69 g/mol, XLogP of 18.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160658648 is sourced from PubChem (CID 160658648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).