Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene

C₉₅H₁₅₃Cl₆N₇OS — CID 159162651

About Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene

Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene (PubChem CID 159162651) has the molecular formula C₉₅H₁₅₃Cl₆N₇OS and a molecular weight of 1654.10 g/mol. Its IUPAC name is cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene.

Molecular Properties

• Compound Name: Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene
• PubChem CID: 159162651
• Molecular Formula: C₉₅H₁₅₃Cl₆N₇OS
• Molecular Weight: 1654.10 g/mol
• Exact Mass: 1650.00
• IUPAC Name: cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1cc(Cl)cc(Cl)n1.CC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cncnc1.c1ccoc1.c1ccsc1
• InChI: InChI=1S/C9H10Cl2.C9H12.2C8H9Cl2N.3C8H11N.C7H10N2.C4H4O.C4H4S.2C4H10.7C2H6/c1-6(2)7-3-8(10)5-9(11)4-7;1-8(2)9-6-4-3-5-7-9;1-5(2)7-3-6(9)4-8(10)11-7;1-5(2)6-3-7(9)11-8(10)4-6;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;2*1-2-4-5-3-1;2*1-4(2)3;7*1-2/h3-6H,1-2H3;3-8H,1-2H3;2*3-5H,1-2H3;3*3-7H,1-2H3;3-6H,1-2H3;2*1-4H;2*4H,1-3H3;7*1-2H3
• InChIKey: KKROMBSVCFXKRQ-UHFFFAOYSA-N
• XLogP: 35.70
• TPSA: 103.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1654.10
LogP ≤ 5	35.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene?

The IUPAC name of Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene (CID 159162651) is cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene.

What is the SMILES notation for Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene?

The canonical SMILES for Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene is CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1cc(Cl)cc(Cl)n1.CC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cncnc1.c1ccoc1.c1ccsc1.

What is the InChIKey of Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene?

The InChIKey is KKROMBSVCFXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2.C9H12.2C8H9Cl2N.3C8H11N.C7H10N2.C4H4O.C4H4S.2C4H10.7C2H6/c1-6(2)7-3-8(10)5-9(11)4-7;1-8(2)9-6-4-3-5-7-9;1-5(2)7-3-6(9)4-8(10)11-7;1-5(2)6-3-7(9)11-8(10)4-6;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;2*1-2-4-5-3-1;2*1-4(2)3;7*1-2/h3-6H,1-2H3;3-8H,1-2H3;2*3-5H,1-2H3;3*3-7H,1-2H3;3-6H,1-2H3;2*1-4H;2*4H,1-3H3;7*1-2H3.

What are the key properties of Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene?

Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene has a molecular weight of 1654.10 g/mol, XLogP of 35.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Cumene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-6-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;ethane;furan;bis(2-methylpropane);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;thiophene is sourced from PubChem (CID 159162651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159162651 — identifiers, structure, computed properties (public domain)

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