(2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene

C96H78F30N12 — CID 177392474

About (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene

(2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene (PubChem CID 177392474) has the molecular formula C96H78F30N12 and a molecular weight of 1969.70 g/mol. Its IUPAC name is (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene.

Molecular Properties

• Compound Name: (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene
• PubChem CID: 177392474
• Molecular Formula: C96H78F30N12
• Molecular Weight: 1969.70 g/mol
• Exact Mass: 1968.60
• IUPAC Name: (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene
• SMILES: FC1C(F)C(F)C(/C2=C3\C=CC(=N3)/C(C3C(F)C(F)C(F)C(F)C3F)=c3/cc/c([nH]3)=C(\C3C(F)C(F)C(F)C(F)C3F)C3C=CC(N3)C(c3nccn3Cc3ccccc3)c3ccc([nH]3)/C(C3C(F)C(F)C(F)C(F)C3F)=C3/C=CC(=N3)/C(C3C(F)C(F)C(F)C(F)C3F)=c3\cc/c([nH]3)=C(/C3C(F)C(F)C(F)C(F)C3F)C3=N/C(=C(/c4nccn4Cc4ccccc4)c4ccc2[nH]4)C=C3)C(F)C1F
• InChI: InChI=1S/C96H78F30N12/c97-65-59(66(98)78(110)89(121)77(65)109)51-35-11-15-39(129-35)53(61-69(101)81(113)91(123)82(114)70(61)102)43-19-23-47(133-43)57(95-127-27-29-137(95)31-33-7-3-1-4-8-33)48-24-20-44(134-48)54(62-71(103)83(115)92(124)84(116)72(62)104)40-16-12-36(130-40)52(60-67(99)79(111)90(122)80(112)68(60)100)38-14-18-42(132-38)56(64-75(107)87(119)94(126)88(120)76(64)108)46-22-26-50(136-46)58(96-128-28-30-138(96)32-34-9-5-2-6-10-34)49-25-21-45(135-49)55(41-17-13-37(51)131-41)63-73(105)85(117)93(125)86(118)74(63)106/h1-30,43,47,57,59-94,129,132-135H,31-32H2/b51-35+,52-38-,53-39+,54-40-,55-41-,56-42-,58-50+
• InChIKey: IFISOQWHGASKDH-QQBRLLNTSA-N
• XLogP: 17.37
• TPSA: 147.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1969.70
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene?

The IUPAC name of (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene (CID 177392474) is (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene.

What is the SMILES notation for (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene?

The canonical SMILES for (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene is FC1C(F)C(F)C(/C2=C3\C=CC(=N3)/C(C3C(F)C(F)C(F)C(F)C3F)=c3/cc/c([nH]3)=C(\C3C(F)C(F)C(F)C(F)C3F)C3C=CC(N3)C(c3nccn3Cc3ccccc3)c3ccc([nH]3)/C(C3C(F)C(F)C(F)C(F)C3F)=C3/C=CC(=N3)/C(C3C(F)C(F)C(F)C(F)C3F)=c3\cc/c([nH]3)=C(/C3C(F)C(F)C(F)C(F)C3F)C3=N/C(=C(/c4nccn4Cc4ccccc4)c4ccc2[nH]4)C=C3)C(F)C1F.

What is the InChIKey of (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene?

The InChIKey is IFISOQWHGASKDH-QQBRLLNTSA-N. The full InChI is InChI=1S/C96H78F30N12/c97-65-59(66(98)78(110)89(121)77(65)109)51-35-11-15-39(129-35)53(61-69(101)81(113)91(123)82(114)70(61)102)43-19-23-47(133-43)57(95-127-27-29-137(95)31-33-7-3-1-4-8-33)48-24-20-44(134-48)54(62-71(103)83(115)92(124)84(116)72(62)104)40-16-12-36(130-40)52(60-67(99)79(111)90(122)80(112)68(60)100)38-14-18-42(132-38)56(64-75(107)87(119)94(126)88(120)76(64)108)46-22-26-50(136-46)58(96-128-28-30-138(96)32-34-9-5-2-6-10-34)49-25-21-45(135-49)55(41-17-13-37(51)131-41)63-73(105)85(117)93(125)86(118)74(63)106/h1-30,43,47,57,59-94,129,132-135H,31-32H2/b51-35+,52-38-,53-39+,54-40-,55-41-,56-42-,58-50+.

What are the key properties of (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene?

(2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene has a molecular weight of 1969.70 g/mol, XLogP of 17.37, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene is sourced from PubChem (CID 177392474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).