CID 174096648

C64H36B6N2 — CID 174096648

About CID 174096648

CID 174096648 (PubChem CID 174096648) has the molecular formula C64H36B6N2 and a molecular weight of 897.88 g/mol.

Molecular Properties

• Compound Name: CID 174096648
• PubChem CID: 174096648
• Molecular Formula: C64H36B6N2
• Molecular Weight: 897.88 g/mol
• Exact Mass: 898.34
• IUPAC Name: —
• SMILES: [B]c1c(-c2c([B])c([B])c3c(c2[B])c2cccc(-c4ccc5ccccc5c4)c2n3-c2cccc(-c3ccccc3)c2)c([B])c2c3ccccc3n(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1[B]
• InChI: InChI=1S/C64H36B6N2/c65-56-52-49-21-9-10-24-51(49)71(46-33-31-42(32-34-46)41-27-25-40(26-28-41)37-13-3-1-4-14-37)63(52)60(69)58(67)54(56)55-57(66)53-50-23-12-22-48(45-30-29-39-17-7-8-18-43(39)35-45)62(50)72(64(53)61(70)59(55)68)47-20-11-19-44(36-47)38-15-5-2-6-16-38/h1-36H
• InChIKey: DLTSHKXPDXOIHA-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.88
LogP ≤ 5	10.13
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 174096648?

The IUPAC name of CID 174096648 (CID 174096648) is not available.

What is the SMILES notation for CID 174096648?

The canonical SMILES for CID 174096648 is [B]c1c(-c2c([B])c([B])c3c(c2[B])c2cccc(-c4ccc5ccccc5c4)c2n3-c2cccc(-c3ccccc3)c2)c([B])c2c3ccccc3n(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1[B].

What is the InChIKey of CID 174096648?

The InChIKey is DLTSHKXPDXOIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36B6N2/c65-56-52-49-21-9-10-24-51(49)71(46-33-31-42(32-34-46)41-27-25-40(26-28-41)37-13-3-1-4-14-37)63(52)60(69)58(67)54(56)55-57(66)53-50-23-12-22-48(45-30-29-39-17-7-8-18-43(39)35-45)62(50)72(64(53)61(70)59(55)68)47-20-11-19-44(36-47)38-15-5-2-6-16-38/h1-36H.

What are the key properties of CID 174096648?

CID 174096648 has a molecular weight of 897.88 g/mol, XLogP of 10.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174096648 is sourced from PubChem (CID 174096648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).