Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene

C₉₁H₁₀₀N₄O₃S — CID 158834374

About Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene

Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene (PubChem CID 158834374) has the molecular formula C₉₁H₁₀₀N₄O₃S and a molecular weight of 1329.89 g/mol. Its IUPAC name is methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene.

Molecular Properties

• Compound Name: Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene
• PubChem CID: 158834374
• Molecular Formula: C₉₁H₁₀₀N₄O₃S
• Molecular Weight: 1329.89 g/mol
• Exact Mass: 1328.75
• IUPAC Name: methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene
• SMILES: C.CC(C)C1c2ccccc2-c2ccccc21.CC(C)C1c2ccccc2Oc2ccccc21.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C17H16.C16H16O.C16H16.C11H12S.2C10H12N2.C10H12O2.CH4/c1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16;1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;/h3-12H,1-2H3;3-11,16H,1-2H3;3-11,16H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;1H4
• InChIKey: IXLGJWAQQHXZKH-UHFFFAOYSA-N
• XLogP: 26.72
• TPSA: 85.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.89
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene?

The IUPAC name of Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene (CID 158834374) is methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene.

What is the SMILES notation for Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene?

The canonical SMILES for Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene is C.CC(C)C1c2ccccc2-c2ccccc21.CC(C)C1c2ccccc2Oc2ccccc21.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1nc2ccccc2[nH]1.

What is the InChIKey of Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene?

The InChIKey is IXLGJWAQQHXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16.C16H16O.C16H16.C11H12S.2C10H12N2.C10H12O2.CH4/c1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-11(2)16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16;1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;/h3-12H,1-2H3;3-11,16H,1-2H3;3-11,16H,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3;1H4.

What are the key properties of Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene?

Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene has a molecular weight of 1329.89 g/mol, XLogP of 26.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;9-propan-2-ylanthracene;2-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;9-propan-2-yl-9H-fluorene;9-propan-2-yl-9H-xanthene is sourced from PubChem (CID 158834374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158834374 — identifiers, structure, computed properties (public domain)

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