CID 174045284

C58H26B11N — CID 174045284

About CID 174045284

CID 174045284 (PubChem CID 174045284) has the molecular formula C58H26B11N and a molecular weight of 855.79 g/mol.

Molecular Properties

• Compound Name: CID 174045284
• PubChem CID: 174045284
• Molecular Formula: C58H26B11N
• Molecular Weight: 855.79 g/mol
• Exact Mass: 857.31
• IUPAC Name: —
• SMILES: [B]c1cc(-c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)c([B])c([B])c1N(c1c([B])c([B])c(-c2ccccc2)c([B])c1[B])c1c([B])c([B])c(-c2ccccc2)c([B])c1[B]
• InChI: InChI=1S/C58H26B11N/c59-39-26-37(33-24-32-23-22-31-15-8-18-35-34-17-7-14-29-20-21-30-16-9-19-36(42(30)40(29)34)38(25-33)43(32)41(31)35)46(60)51(65)56(39)70(57-52(66)47(61)44(48(62)53(57)67)27-10-3-1-4-11-27)58-54(68)49(63)45(50(64)55(58)69)28-12-5-2-6-13-28/h1-26H/b35-34-,38-36-
• InChIKey: GCGZZSRWVRYJOP-JVPTXHQBSA-N
• XLogP: 3.25
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	855.79
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174045284?

The IUPAC name of CID 174045284 (CID 174045284) is not available.

What is the SMILES notation for CID 174045284?

The canonical SMILES for CID 174045284 is [B]c1cc(-c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)c([B])c([B])c1N(c1c([B])c([B])c(-c2ccccc2)c([B])c1[B])c1c([B])c([B])c(-c2ccccc2)c([B])c1[B].

What is the InChIKey of CID 174045284?

The InChIKey is GCGZZSRWVRYJOP-JVPTXHQBSA-N. The full InChI is InChI=1S/C58H26B11N/c59-39-26-37(33-24-32-23-22-31-15-8-18-35-34-17-7-14-29-20-21-30-16-9-19-36(42(30)40(29)34)38(25-33)43(32)41(31)35)46(60)51(65)56(39)70(57-52(66)47(61)44(48(62)53(57)67)27-10-3-1-4-11-27)58-54(68)49(63)45(50(64)55(58)69)28-12-5-2-6-13-28/h1-26H/b35-34-,38-36-.

What are the key properties of CID 174045284?

CID 174045284 has a molecular weight of 855.79 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174045284 is sourced from PubChem (CID 174045284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).