4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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

C48H41F3N4O2 — CID 137085242

About 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 137085242) has the molecular formula C48H41F3N4O2 and a molecular weight of 762.88 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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: 137085242
• Molecular Formula: C48H41F3N4O2
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.32
• IUPAC Name: 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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(-c3ccc(C(F)(F)F)cc3)c3ccc2[nH]3)C1
• InChI: InChI=1S/C48H41F3N4O2/c1-46(2,3)29-21-31-35-17-19-39(52-35)41(25-9-13-28(14-10-25)48(49,50)51)40-20-18-36(53-40)32-22-30(47(4,5)6)24-34(45(32)57)38-16-12-27-8-7-26-11-15-37(33(23-29)44(31)56)54-42(26)43(27)55-38/h7-23,52-53,56-57H,24H2,1-6H3
• InChIKey: PPHTWSQWRVNTFG-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 137085242) is 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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(-c3ccc(C(F)(F)F)cc3)c3ccc2[nH]3)C1.

What is the InChIKey of 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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 PPHTWSQWRVNTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F3N4O2/c1-46(2,3)29-21-31-35-17-19-39(52-35)41(25-9-13-28(14-10-25)48(49,50)51)40-20-18-36(53-40)32-22-30(47(4,5)6)24-34(45(32)57)38-16-12-27-8-7-26-11-15-37(33(23-29)44(31)56)54-42(26)43(27)55-38/h7-23,52-53,56-57H,24H2,1-6H3.

What are the key properties of 4,18-ditert-butyl-11-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 762.88 g/mol, XLogP of 13.12, 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-[4-(trifluoromethyl)phenyl]-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 137085242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).