bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone

C67H102F4N4O8S2+2 — CID 159600439

About bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone (PubChem CID 159600439) has the molecular formula C67H102F4N4O8S2+2 and a molecular weight of 1231.70 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone.

Molecular Properties

• Compound Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone
• PubChem CID: 159600439
• Molecular Formula: C67H102F4N4O8S2+2
• Molecular Weight: 1231.70 g/mol
• Exact Mass: 1230.71
• IUPAC Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC(C1CCCCC1)C1CCCCC1.O=C(n1ccnc1)n1ccnc1.OC(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C16H26F2O2.2C14H21OS.C13H24O.C7H6N4O.C3H4F2O2/c1-16(17,18)15(19)20-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7/h12-14H,2-11H2,1H3;2*4-7H,8-11H2,1-3H3;11-14H,1-10H2;1-6H;1H3,(H,6,7)/q;2*+1
• InChIKey: MLKGBGSWLLTHHX-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 155.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.70
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone?

The IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone (CID 159600439) is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone.

What is the SMILES notation for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone?

The canonical SMILES for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC(C1CCCCC1)C1CCCCC1.O=C(n1ccnc1)n1ccnc1.OC(C1CCCCC1)C1CCCCC1.

What is the InChIKey of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone?

The InChIKey is MLKGBGSWLLTHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O2.2C14H21OS.C13H24O.C7H6N4O.C3H4F2O2/c1-16(17,18)15(19)20-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7/h12-14H,2-11H2,1H3;2*4-7H,8-11H2,1-3H3;11-14H,1-10H2;1-6H;1H3,(H,6,7)/q;2*+1;;;.

What are the key properties of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone?

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone has a molecular weight of 1231.70 g/mol, XLogP of 15.53, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone is sourced from PubChem (CID 159600439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).