(21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol

C49H43F3N4O2 — CID 137017450

About (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol

(21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol (PubChem CID 137017450) has the molecular formula C49H43F3N4O2 and a molecular weight of 776.90 g/mol. Its IUPAC name is (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol.

Molecular Properties

• Compound Name: (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol
• PubChem CID: 137017450
• Molecular Formula: C49H43F3N4O2
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.33
• IUPAC Name: (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol
• SMILES: C=c1ccc2ccc3nc2/c1=N\C(=C/C)c1cc(C(C)(C)C)cc(c1O)-c1ccc([nH]1)/C(c1ccc(C(F)(F)F)cc1)=C1\C=CC(=N1)c1cc(C(C)(C)C)cc-3c1O
• InChI: InChI=1S/C49H43F3N4O2/c1-9-36-32-22-30(47(3,4)5)23-33(45(32)57)37-18-20-40(53-37)42(27-12-15-29(16-13-27)49(50,51)52)41-21-19-38(54-41)34-24-31(48(6,7)8)25-35(46(34)58)39-17-14-28-11-10-26(2)43(55-36)44(28)56-39/h9-25,53,57-58H,2H2,1,3-8H3/b36-9-,42-41+,55-43-
• InChIKey: REIBWPNHEVLVGI-PICSGXDQSA-N
• XLogP: 11.14
• TPSA: 93.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol?

The IUPAC name of (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol (CID 137017450) is (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol.

What is the SMILES notation for (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol?

The canonical SMILES for (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol is C=c1ccc2ccc3nc2/c1=N\C(=C/C)c1cc(C(C)(C)C)cc(c1O)-c1ccc([nH]1)/C(c1ccc(C(F)(F)F)cc1)=C1\C=CC(=N1)c1cc(C(C)(C)C)cc-3c1O.

What is the InChIKey of (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol?

The InChIKey is REIBWPNHEVLVGI-PICSGXDQSA-N. The full InChI is InChI=1S/C49H43F3N4O2/c1-9-36-32-22-30(47(3,4)5)23-33(45(32)57)37-18-20-40(53-37)42(27-12-15-29(16-13-27)49(50,51)52)41-21-19-38(54-41)34-24-31(48(6,7)8)25-35(46(34)58)39-17-14-28-11-10-26(2)43(55-36)44(28)56-39/h9-25,53,57-58H,2H2,1,3-8H3/b36-9-,42-41+,55-43-.

What are the key properties of (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol?

(21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol has a molecular weight of 776.90 g/mol, XLogP of 11.14, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z)-4,18-ditert-butyl-21-ethylidene-24-methylidene-11-[4-(trifluoromethyl)phenyl]-22,30,33,34-tetrazaheptacyclo[21.6.2.12,6.17,10.112,15.116,20.027,31]pentatriaconta-1(30),2(35),3,5,7(34),8,10,12,14,16(32),17,19,22,25,27(31),28-hexadecaene-32,35-diol is sourced from PubChem (CID 137017450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).