bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate

C102H136N12O14 — CID 139191185

About bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate

bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate (PubChem CID 139191185) has the molecular formula C102H136N12O14 and a molecular weight of 1754.28 g/mol. Its IUPAC name is bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate.

Molecular Properties

• Compound Name: bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate
• PubChem CID: 139191185
• Molecular Formula: C102H136N12O14
• Molecular Weight: 1754.28 g/mol
• Exact Mass: 1753.03
• IUPAC Name: bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate
• SMILES: Cn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.Cn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.O.O
• InChI: InChI=1S/2C51H66N6O6.2H2O/c2*1-49(2,3)40-19-34-25-58-27-36-21-41(50(4,5)6)23-38(47(36)62-32-44-53-14-17-56(44)11)29-60-30-39-24-42(51(7,8)9)22-37(48(39)63-33-45-54-15-18-57(45)12)28-59-26-35(20-40)46(34)61-31-43-52-13-16-55(43)10;;/h2*13-24H,25-33H2,1-12H3;2*1H2
• InChIKey: STQTWGKYNXDCFS-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 280.68 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.28
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate?

The IUPAC name of bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate (CID 139191185) is bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate.

What is the SMILES notation for bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate?

The canonical SMILES for bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate is Cn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.Cn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.O.O.

What is the InChIKey of bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate?

The InChIKey is STQTWGKYNXDCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H66N6O6.2H2O/c2*1-49(2,3)40-19-34-25-58-27-36-21-41(50(4,5)6)23-38(47(36)62-32-44-53-14-17-56(44)11)29-60-30-39-24-42(51(7,8)9)22-37(48(39)63-33-45-54-15-18-57(45)12)28-59-26-35(20-40)46(34)61-31-43-52-13-16-55(43)10;;/h2*13-24H,25-33H2,1-12H3;2*1H2.

What are the key properties of bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate?

bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate has a molecular weight of 1754.28 g/mol, XLogP of 18.31, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole);dihydrate is sourced from PubChem (CID 139191185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).