CID 171720478

C56H45BN2 — CID 171720478

About CID 171720478

CID 171720478 (PubChem CID 171720478) has the molecular formula C56H45BN2 and a molecular weight of 756.80 g/mol.

Molecular Properties

• Compound Name: CID 171720478
• PubChem CID: 171720478
• Molecular Formula: C56H45BN2
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.37
• IUPAC Name: —
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4c3c2cc2c4-c3ccccc3[C@@]23CC2CC[C@H]3C2)-c2ccccc2[C@@]52C[C@H]3CC[C@@H]2C3)cc1
• InChI: InChI=1S/C56H45BN2/c1-3-13-38(14-4-1)58-49-22-12-11-21-47(49)57-48-30-45-42(40-17-7-9-19-43(40)55(45)32-34-23-25-36(55)27-34)29-50(48)59(39-15-5-2-6-16-39)54-52-41-18-8-10-20-44(41)56(33-35-24-26-37(56)28-35)46(52)31-51(58)53(54)57/h1-22,29-31,34-37H,23-28,32-33H2/t34-,35?,36+,37-,55-,56-/m0/s1
• InChIKey: KZAQYMCBGSEDLV-YGYGOUQOSA-N
• XLogP: 11.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 171720478?

The IUPAC name of CID 171720478 (CID 171720478) is not available.

What is the SMILES notation for CID 171720478?

The canonical SMILES for CID 171720478 is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4c3c2cc2c4-c3ccccc3[C@@]23CC2CC[C@H]3C2)-c2ccccc2[C@@]52C[C@H]3CC[C@@H]2C3)cc1.

What is the InChIKey of CID 171720478?

The InChIKey is KZAQYMCBGSEDLV-YGYGOUQOSA-N. The full InChI is InChI=1S/C56H45BN2/c1-3-13-38(14-4-1)58-49-22-12-11-21-47(49)57-48-30-45-42(40-17-7-9-19-43(40)55(45)32-34-23-25-36(55)27-34)29-50(48)59(39-15-5-2-6-16-39)54-52-41-18-8-10-20-44(41)56(33-35-24-26-37(56)28-35)46(52)31-51(58)53(54)57/h1-22,29-31,34-37H,23-28,32-33H2/t34-,35?,36+,37-,55-,56-/m0/s1.

What are the key properties of CID 171720478?

CID 171720478 has a molecular weight of 756.80 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171720478 is sourced from PubChem (CID 171720478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).