CID 132514226

C₉₀H₅₂N₈ — CID 132514226

About CID 132514226

CID 132514226 (PubChem CID 132514226) has the molecular formula C₉₀H₅₂N₈ and a molecular weight of 1245.46 g/mol.

Molecular Properties

• Compound Name: CID 132514226
• PubChem CID: 132514226
• Molecular Formula: C₉₀H₅₂N₈
• Molecular Weight: 1245.46 g/mol
• Exact Mass: 1244.43
• IUPAC Name: —
• SMILES: c1ccc2cc3cc4cc5[nH]c6cc7cc8cc9cc%10[nH]c%11cc%12cc%13cc%14cc%15[nH]c%16cc%17cc%18cc%19cc%20[nH]c%21cc%22cc%23cc%24ccccc%24cc%23cc%22cc%21[nH]c%20cc%19cc%18cc%17cc%16[nH]c%15cc%14cc%13cc%12cc%11[nH]c%10cc9cc8cc7cc6[nH]c5cc4cc3cc2c1
• InChI: InChI=1S/C90H52N8/c1-2-6-46-10-50-14-60-30-76-75(29-59(60)13-49(50)9-45(46)5-1)91-79-33-63-17-53-21-67-37-83-84(38-68(67)22-54(53)18-64(63)34-80(79)92-76)96-88-42-72-26-58-28-74-44-90-89(43-73(74)27-57(58)25-71(72)41-87(88)95-83)97-85-39-69-23-55-19-65-35-81-82(36-66(65)20-56(55)24-70(69)40-86(85)98-90)94-78-32-62-16-52-12-48-8-4-3-7-47(48)11-51(52)15-61(62)31-77(78)93-81/h1-44,91-98H
• InChIKey: JTBKFMZJKXKYBT-UHFFFAOYSA-N
• XLogP: 25.08
• TPSA: 126.32 Ų
• H-Bond Donors: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.46
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 132514226?

The IUPAC name of CID 132514226 (CID 132514226) is not available.

What is the SMILES notation for CID 132514226?

The canonical SMILES for CID 132514226 is c1ccc2cc3cc4cc5[nH]c6cc7cc8cc9cc%10[nH]c%11cc%12cc%13cc%14cc%15[nH]c%16cc%17cc%18cc%19cc%20[nH]c%21cc%22cc%23cc%24ccccc%24cc%23cc%22cc%21[nH]c%20cc%19cc%18cc%17cc%16[nH]c%15cc%14cc%13cc%12cc%11[nH]c%10cc9cc8cc7cc6[nH]c5cc4cc3cc2c1.

What is the InChIKey of CID 132514226?

The InChIKey is JTBKFMZJKXKYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H52N8/c1-2-6-46-10-50-14-60-30-76-75(29-59(60)13-49(50)9-45(46)5-1)91-79-33-63-17-53-21-67-37-83-84(38-68(67)22-54(53)18-64(63)34-80(79)92-76)96-88-42-72-26-58-28-74-44-90-89(43-73(74)27-57(58)25-71(72)41-87(88)95-83)97-85-39-69-23-55-19-65-35-81-82(36-66(65)20-56(55)24-70(69)40-86(85)98-90)94-78-32-62-16-52-12-48-8-4-3-7-47(48)11-51(52)15-61(62)31-77(78)93-81/h1-44,91-98H.

What are the key properties of CID 132514226?

CID 132514226 has a molecular weight of 1245.46 g/mol, XLogP of 25.08, 0 rotatable bonds, 8 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 132514226 is sourced from PubChem (CID 132514226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132514226 — identifiers, structure, computed properties (public domain)

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