CID 157262172

C75H57B21N6P6-3 — CID 157262172

About CID 157262172

CID 157262172 (PubChem CID 157262172) has the molecular formula C75H57B21N6P6-3 and a molecular weight of 1455.22 g/mol.

Molecular Properties

• Compound Name: CID 157262172
• PubChem CID: 157262172
• Molecular Formula: C75H57B21N6P6-3
• Molecular Weight: 1455.22 g/mol
• Exact Mass: 1458.50
• IUPAC Name: —
• SMILES: [B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3c1ccccc1C2.[B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cc2c3ccccc3n3c2c2c1Cc1ccccc1B2c1ccccc1-3.[B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cccc2c1Cc1ccc3c4ccccc4n4c3c1B2c1ccccc1-4
• InChI: InChI=1S/3C25H19B7N2P2/c1-3-9-18-15(7-1)13-16-14-22(36(27-30(36)28-36)33-35-31-26-32(31)35)23-17-8-2-5-11-20(17)34-21-12-6-4-10-19(21)29(18)24(16)25(23)34;1-3-9-19-15(7-1)13-18-23(36(27-30(36)28-36)33-35-31-26-32(31)35)14-17-16-8-2-5-11-21(16)34-22-12-6-4-10-20(22)29(19)24(18)25(17)34;1-3-9-21-16(6-1)17-13-12-15-14-18-19(29-20-7-2-4-10-22(20)34(21)25(17)24(15)29)8-5-11-23(18)36(27-30(36)28-36)33-35-31-26-32(31)35/h2*1-12,14H,13,26-27H2;1-13H,14,26-27H2/q3*-1
• InChIKey: ZMYUIENCMQMPGO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 51.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1455.22
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
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 157262172?

The IUPAC name of CID 157262172 (CID 157262172) is not available.

What is the SMILES notation for CID 157262172?

The canonical SMILES for CID 157262172 is [B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3c1ccccc1C2.[B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cc2c3ccccc3n3c2c2c1Cc1ccccc1B2c1ccccc1-3.[B]1B2[BH2-]P12(N=[P+]1B2[BH2-]B21)c1cccc2c1Cc1ccc3c4ccccc4n4c3c1B2c1ccccc1-4.

What is the InChIKey of CID 157262172?

The InChIKey is ZMYUIENCMQMPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H19B7N2P2/c1-3-9-18-15(7-1)13-16-14-22(36(27-30(36)28-36)33-35-31-26-32(31)35)23-17-8-2-5-11-20(17)34-21-12-6-4-10-19(21)29(18)24(16)25(23)34;1-3-9-19-15(7-1)13-18-23(36(27-30(36)28-36)33-35-31-26-32(31)35)14-17-16-8-2-5-11-21(16)34-22-12-6-4-10-20(22)29(19)24(18)25(17)34;1-3-9-21-16(6-1)17-13-12-15-14-18-19(29-20-7-2-4-10-22(20)34(21)25(17)24(15)29)8-5-11-23(18)36(27-30(36)28-36)33-35-31-26-32(31)35/h2*1-12,14H,13,26-27H2;1-13H,14,26-27H2/q3*-1.

What are the key properties of CID 157262172?

CID 157262172 has a molecular weight of 1455.22 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157262172 is sourced from PubChem (CID 157262172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).