bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)

C172H216B2F6N12O30S2 — CID 157475269

About bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)

bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide) (PubChem CID 157475269) has the molecular formula C172H216B2F6N12O30S2 and a molecular weight of 3131.42 g/mol. Its IUPAC name is bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide).

Molecular Properties

• Compound Name: bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)
• PubChem CID: 157475269
• Molecular Formula: C172H216B2F6N12O30S2
• Molecular Weight: 3131.42 g/mol
• Exact Mass: 3129.53
• IUPAC Name: bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)
• SMILES: CC1CN(C(=O)OC(C)(C)C)CCC12C=C(OS(=O)(=O)C(F)(F)F)c1ccccc1O2.CC1CN(C(=O)OC(C)(C)C)CCC12C=C(OS(=O)(=O)C(F)(F)F)c1ccccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3C)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3C)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3C)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3C)Oc3ccccc32)cc1
• InChI: InChI=1S/2C30H38N2O4.2C25H30N2O2.2C20H24F3NO6S.2C11H16BNO3/c2*1-7-31(8-2)27(33)23-15-13-22(14-16-23)25-19-30(35-26-12-10-9-11-24(25)26)17-18-32(20-21(30)3)28(34)36-29(4,5)6;2*1-4-27(5-2)24(28)20-12-10-19(11-13-20)22-16-25(14-15-26-17-18(25)3)29-23-9-7-6-8-21(22)23;2*1-13-12-24(17(25)29-18(2,3)4)10-9-19(13)11-16(30-31(26,27)20(21,22)23)14-7-5-6-8-15(14)28-19;2*1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h2*9-16,19,21H,7-8,17-18,20H2,1-6H3;2*6-13,16,18,26H,4-5,14-15,17H2,1-3H3;2*5-8,11,13H,9-10,12H2,1-4H3;2*5-8,15-16H,3-4H2,1-2H3
• InChIKey: BVMYUCMLGSUPHF-UHFFFAOYSA-N
• XLogP: 29.04
• TPSA: 487.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3131.42
LogP ≤ 5	29.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)?

The IUPAC name of bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide) (CID 157475269) is bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide).

What is the SMILES notation for bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)?

The canonical SMILES for bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide) is CC1CN(C(=O)OC(C)(C)C)CCC12C=C(OS(=O)(=O)C(F)(F)F)c1ccccc1O2.CC1CN(C(=O)OC(C)(C)C)CCC12C=C(OS(=O)(=O)C(F)(F)F)c1ccccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3C)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3C)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3C)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3C)Oc3ccccc32)cc1.

What is the InChIKey of bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)?

The InChIKey is BVMYUCMLGSUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H38N2O4.2C25H30N2O2.2C20H24F3NO6S.2C11H16BNO3/c2*1-7-31(8-2)27(33)23-15-13-22(14-16-23)25-19-30(35-26-12-10-9-11-24(25)26)17-18-32(20-21(30)3)28(34)36-29(4,5)6;2*1-4-27(5-2)24(28)20-12-10-19(11-13-20)22-16-25(14-15-26-17-18(25)3)29-23-9-7-6-8-21(22)23;2*1-13-12-24(17(25)29-18(2,3)4)10-9-19(13)11-16(30-31(26,27)20(21,22)23)14-7-5-6-8-15(14)28-19;2*1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h2*9-16,19,21H,7-8,17-18,20H2,1-6H3;2*6-13,16,18,26H,4-5,14-15,17H2,1-3H3;2*5-8,11,13H,9-10,12H2,1-4H3;2*5-8,15-16H,3-4H2,1-2H3.

What are the key properties of bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)?

bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide) has a molecular weight of 3131.42 g/mol, XLogP of 29.04, 28 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide) is sourced from PubChem (CID 157475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).