CID 144729927

C57H44N2S2 — CID 144729927

About CID 144729927

CID 144729927 (PubChem CID 144729927) has the molecular formula C57H44N2S2 and a molecular weight of 821.13 g/mol.

Molecular Properties

• Compound Name: CID 144729927
• PubChem CID: 144729927
• Molecular Formula: C57H44N2S2
• Molecular Weight: 821.13 g/mol
• Exact Mass: 820.29
• IUPAC Name: —
• SMILES: Cc1ccccc1C.SS.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)-c2cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c2C3)cc1
• InChI: InChI=1S/C49H32N2.C8H10.H2S2/c1-3-12-32(13-4-1)34-23-26-48-43(28-34)39-16-7-9-19-45(39)50(48)37-25-22-36-30-42-38(41(36)31-37)18-11-21-47(42)51-46-20-10-8-17-40(46)44-29-35(24-27-49(44)51)33-14-5-2-6-15-33;1-7-5-3-4-6-8(7)2;1-2/h1-29,31H,30H2;3-6H,1-2H3;1-2H
• InChIKey: QQZLGZZKPJLTBI-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 9.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.13
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 144729927?

The IUPAC name of CID 144729927 (CID 144729927) is not available.

What is the SMILES notation for CID 144729927?

The canonical SMILES for CID 144729927 is Cc1ccccc1C.SS.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)-c2cccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c2C3)cc1.

What is the InChIKey of CID 144729927?

The InChIKey is QQZLGZZKPJLTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2.C8H10.H2S2/c1-3-12-32(13-4-1)34-23-26-48-43(28-34)39-16-7-9-19-45(39)50(48)37-25-22-36-30-42-38(41(36)31-37)18-11-21-47(42)51-46-20-10-8-17-40(46)44-29-35(24-27-49(44)51)33-14-5-2-6-15-33;1-7-5-3-4-6-8(7)2;1-2/h1-29,31H,30H2;3-6H,1-2H3;1-2H.

What are the key properties of CID 144729927?

CID 144729927 has a molecular weight of 821.13 g/mol, XLogP of 15.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 144729927 is sourced from PubChem (CID 144729927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).