4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol

C47H37F5N4O2 — CID 137052740

About 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol

4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol (PubChem CID 137052740) has the molecular formula C47H37F5N4O2 and a molecular weight of 784.83 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol
• PubChem CID: 137052740
• Molecular Formula: C47H37F5N4O2
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.28
• IUPAC Name: 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol
• SMILES: CC(C)(C)C1=Cc2c(O)c(c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)C1
• InChI: InChI=1S/C47H37F5N4O2/c1-46(2,3)23-17-25-29-13-15-33(53-29)35(36-37(48)39(50)41(52)40(51)38(36)49)34-16-14-30(54-34)26-18-24(47(4,5)6)20-28(45(26)58)32-12-10-22-8-7-21-9-11-31(27(19-23)44(25)57)55-42(21)43(22)56-32/h7-19,53-54,57-58H,20H2,1-6H3
• InChIKey: ADSHQNWPTNFTHX-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol?

The IUPAC name of 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol (CID 137052740) is 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol.

What is the SMILES notation for 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol?

The canonical SMILES for 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol is CC(C)(C)C1=Cc2c(O)c(c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)C1.

What is the InChIKey of 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol?

The InChIKey is ADSHQNWPTNFTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F5N4O2/c1-46(2,3)23-17-25-29-13-15-33(53-29)35(36-37(48)39(50)41(52)40(51)38(36)49)34-16-14-30(54-34)26-18-24(47(4,5)6)20-28(45(26)58)32-12-10-22-8-7-21-9-11-31(27(19-23)44(25)57)55-42(21)43(22)56-32/h7-19,53-54,57-58H,20H2,1-6H3.

What are the key properties of 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol?

4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol has a molecular weight of 784.83 g/mol, XLogP of 12.80, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol is sourced from PubChem (CID 137052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).