(7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene

C54H42F10N4 — CID 139183280

About (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene

(7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene (PubChem CID 139183280) has the molecular formula C54H42F10N4 and a molecular weight of 936.94 g/mol. Its IUPAC name is (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene.

Molecular Properties

• Compound Name: (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene
• PubChem CID: 139183280
• Molecular Formula: C54H42F10N4
• Molecular Weight: 936.94 g/mol
• Exact Mass: 936.32
• IUPAC Name: (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene
• SMILES: CC1(C)C2=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(C)c3ccc(cc3)C(C)(C)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(C)c4ccc1cc4)C=C3)C=C2
• InChI: InChI=1S/C54H42F10N4/c1-51(2)25-9-11-26(12-10-25)52(3,4)34-23-19-31(67-34)38(40-43(57)47(61)50(64)48(62)44(40)58)32-20-24-36(68-32)54(7,8)28-15-13-27(14-16-28)53(5,6)35-22-18-30(66-35)37(29-17-21-33(51)65-29)39-41(55)45(59)49(63)46(60)42(39)56/h9-24,65,68H,1-8H3/b37-30+,38-31+
• InChIKey: JDWIFLPAQYAFJI-VATSPAEJSA-N
• XLogP: 14.19
• TPSA: 56.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.94
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene?

The IUPAC name of (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene (CID 139183280) is (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene.

What is the SMILES notation for (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene?

The canonical SMILES for (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene is CC1(C)C2=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(C)c3ccc(cc3)C(C)(C)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(C)c4ccc1cc4)C=C3)C=C2.

What is the InChIKey of (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene?

The InChIKey is JDWIFLPAQYAFJI-VATSPAEJSA-N. The full InChI is InChI=1S/C54H42F10N4/c1-51(2)25-9-11-26(12-10-25)52(3,4)34-23-19-31(67-34)38(40-43(57)47(61)50(64)48(62)44(40)58)32-20-24-36(68-32)54(7,8)28-15-13-27(14-16-28)53(5,6)35-22-18-30(66-35)37(29-17-21-33(51)65-29)39-41(55)45(59)49(63)46(60)42(39)56/h9-24,65,68H,1-8H3/b37-30+,38-31+.

What are the key properties of (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene?

(7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene has a molecular weight of 936.94 g/mol, XLogP of 14.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,22Z)-2,2,12,12,17,17,27,27-octamethyl-7,22-bis(2,3,4,5,6-pentafluorophenyl)-33,34,37,38-tetrazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),3,5,7,9,11(37),13(36),14,16(35),18,20,22,24,26(33),28,31-hexadecaene is sourced from PubChem (CID 139183280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).