CID 176857532

C90H155N4Se2Sn2 — CID 176857532

About CID 176857532

CID 176857532 (PubChem CID 176857532) has the molecular formula C90H155N4Se2Sn2 and a molecular weight of 1688.60 g/mol.

Molecular Properties

• Compound Name: CID 176857532
• PubChem CID: 176857532
• Molecular Formula: C90H155N4Se2Sn2
• Molecular Weight: 1688.60 g/mol
• Exact Mass: 1691.86
• IUPAC Name: —
• SMILES: [H]/N=C1/C([Sn](C)(C)C)=CC2=C(/C1=N/[Se])c1cc3c(cc1C2(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)-c1c(cc([Sn](C)(C)C)c2n[se]nc12)C3(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H137N4Se2.6CH3.2Sn/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-83(66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-61-63-77(85)81(86-89)79(73)71-69-76-72(70-75(71)83)80-74(62-64-78-82(80)88-90-87-78)84(76,67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;;;;;;;/h61-62,69-70,85H,5-60,65-68H2,1-4H3;6*1H3;;/b85-77-,86-81+
• InChIKey: VYYMVARTGQMHBF-QGRYFVBMSA-N
• XLogP: 29.35
• TPSA: 61.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 62
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1688.60
LogP ≤ 5	29.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 176857532?

The IUPAC name of CID 176857532 (CID 176857532) is not available.

What is the SMILES notation for CID 176857532?

The canonical SMILES for CID 176857532 is [H]/N=C1/C([Sn](C)(C)C)=CC2=C(/C1=N/[Se])c1cc3c(cc1C2(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)-c1c(cc([Sn](C)(C)C)c2n[se]nc12)C3(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.

What is the InChIKey of CID 176857532?

The InChIKey is VYYMVARTGQMHBF-QGRYFVBMSA-N. The full InChI is InChI=1S/C84H137N4Se2.6CH3.2Sn/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-83(66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-61-63-77(85)81(86-89)79(73)71-69-76-72(70-75(71)83)80-74(62-64-78-82(80)88-90-87-78)84(76,67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;;;;;;;/h61-62,69-70,85H,5-60,65-68H2,1-4H3;6*1H3;;/b85-77-,86-81+;;;;;;;;.

What are the key properties of CID 176857532?

CID 176857532 has a molecular weight of 1688.60 g/mol, XLogP of 29.35, 62 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176857532 is sourced from PubChem (CID 176857532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).