CID 171046544

C82H60N4OSi — CID 171046544

About CID 171046544

CID 171046544 (PubChem CID 171046544) has the molecular formula C82H60N4OSi and a molecular weight of 1169.64 g/mol.

Molecular Properties

• Compound Name: CID 171046544
• PubChem CID: 171046544
• Molecular Formula: C82H60N4OSi
• Molecular Weight: 1169.64 g/mol
• Exact Mass: 1168.60
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H]
• InChI: InChI=1S/C82H60N4OSi/c1-82(2,3)59-48-49-83-79(52-59)86-76-42-19-18-38-71(76)72-47-45-62(54-78(72)86)87-61-28-21-27-60(53-61)84-55-85-80-67(58-26-20-35-66(50-58)88(63-29-10-5-11-30-63,64-31-12-6-13-32-64)65-33-14-7-15-34-65)39-22-40-74(80)75-51-57(56-24-8-4-9-25-56)44-46-70(75)68-36-16-17-37-69(68)73-41-23-43-77(84)81(73)85/h4-54H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,20D,24D,25D,26D,29D,30D,31D,32D,33D,34D,35D,50D
• InChIKey: NGSBKFLCYVLBHO-CKWPBQGRSA-N
• XLogP: 17.32
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.64
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171046544?

The IUPAC name of CID 171046544 (CID 171046544) is not available.

What is the SMILES notation for CID 171046544?

The canonical SMILES for CID 171046544 is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].

What is the InChIKey of CID 171046544?

The InChIKey is NGSBKFLCYVLBHO-CKWPBQGRSA-N. The full InChI is InChI=1S/C82H60N4OSi/c1-82(2,3)59-48-49-83-79(52-59)86-76-42-19-18-38-71(76)72-47-45-62(54-78(72)86)87-61-28-21-27-60(53-61)84-55-85-80-67(58-26-20-35-66(50-58)88(63-29-10-5-11-30-63,64-31-12-6-13-32-64)65-33-14-7-15-34-65)39-22-40-74(80)75-51-57(56-24-8-4-9-25-56)44-46-70(75)68-36-16-17-37-69(68)73-41-23-43-77(84)81(73)85/h4-54H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,20D,24D,25D,26D,29D,30D,31D,32D,33D,34D,35D,50D.

What are the key properties of CID 171046544?

CID 171046544 has a molecular weight of 1169.64 g/mol, XLogP of 17.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046544 is sourced from PubChem (CID 171046544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).