CID 164759043

C46H28N4O4S2 — CID 164759043

About CID 164759043

CID 164759043 (PubChem CID 164759043) has the molecular formula C46H28N4O4S2 and a molecular weight of 764.89 g/mol.

Molecular Properties

• Compound Name: CID 164759043
• PubChem CID: 164759043
• Molecular Formula: C46H28N4O4S2
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.16
• IUPAC Name: —
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3sc4c5c(sc4c3C13CCCCC3)C=C(C=C1C(=O)c3cc(C#N)c(C#N)cc3C1=O)C51CCCCC1)C2=O
• InChI: InChI=1S/C46H28N4O4S2/c1-49-33-19-29-30(20-34(33)50-2)42(54)32(41(29)53)16-26-18-36-38(46(26)11-7-4-8-12-46)44-43(56-36)37-35(55-44)17-25(45(37)9-5-3-6-10-45)15-31-39(51)27-13-23(21-47)24(22-48)14-28(27)40(31)52/h13-20H,3-12H2
• InChIKey: WAXYJOCAUZKVDH-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 124.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164759043?

The IUPAC name of CID 164759043 (CID 164759043) is not available.

What is the SMILES notation for CID 164759043?

The canonical SMILES for CID 164759043 is [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3sc4c5c(sc4c3C13CCCCC3)C=C(C=C1C(=O)c3cc(C#N)c(C#N)cc3C1=O)C51CCCCC1)C2=O.

What is the InChIKey of CID 164759043?

The InChIKey is WAXYJOCAUZKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O4S2/c1-49-33-19-29-30(20-34(33)50-2)42(54)32(41(29)53)16-26-18-36-38(46(26)11-7-4-8-12-46)44-43(56-36)37-35(55-44)17-25(45(37)9-5-3-6-10-45)15-31-39(51)27-13-23(21-47)24(22-48)14-28(27)40(31)52/h13-20H,3-12H2.

What are the key properties of CID 164759043?

CID 164759043 has a molecular weight of 764.89 g/mol, XLogP of 11.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759043 is sourced from PubChem (CID 164759043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).