CID 174101635

C51H26B5N5O — CID 174101635

About CID 174101635

CID 174101635 (PubChem CID 174101635) has the molecular formula C51H26B5N5O and a molecular weight of 778.86 g/mol.

Molecular Properties

• Compound Name: CID 174101635
• PubChem CID: 174101635
• Molecular Formula: C51H26B5N5O
• Molecular Weight: 778.86 g/mol
• Exact Mass: 779.26
• IUPAC Name: —
• SMILES: [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3c(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)cccc34)nc(-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
• InChI: InChI=1S/C51H26B5N5O/c52-43-42(44(53)46(55)47(56)45(43)54)50-57-49(58-51(59-50)61-37-18-8-5-13-30(37)31-14-6-9-19-38(31)61)29-22-24-34-35-16-10-20-39(48(35)62-41(34)26-29)60-36-17-7-4-15-32(36)33-23-21-28(25-40(33)60)27-11-2-1-3-12-27/h1-26H
• InChIKey: NSYXIDRFJBDWMR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.86
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174101635?

The IUPAC name of CID 174101635 (CID 174101635) is not available.

What is the SMILES notation for CID 174101635?

The canonical SMILES for CID 174101635 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3c(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)cccc34)nc(-n3c4ccccc4c4ccccc43)n2)c([B])c1[B].

What is the InChIKey of CID 174101635?

The InChIKey is NSYXIDRFJBDWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B5N5O/c52-43-42(44(53)46(55)47(56)45(43)54)50-57-49(58-51(59-50)61-37-18-8-5-13-30(37)31-14-6-9-19-38(31)61)29-22-24-34-35-16-10-20-39(48(35)62-41(34)26-29)60-36-17-7-4-15-32(36)33-23-21-28(25-40(33)60)27-11-2-1-3-12-27/h1-26H.

What are the key properties of CID 174101635?

CID 174101635 has a molecular weight of 778.86 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174101635 is sourced from PubChem (CID 174101635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).