14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene

C66H12Br4F30N6 — CID 102098239

About 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene

14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene (PubChem CID 102098239) has the molecular formula C66H12Br4F30N6 and a molecular weight of 1778.42 g/mol. Its IUPAC name is 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene.

Molecular Properties

• Compound Name: 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
• PubChem CID: 102098239
• Molecular Formula: C66H12Br4F30N6
• Molecular Weight: 1778.42 g/mol
• Exact Mass: 1773.74
• IUPAC Name: 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
• SMILES: Fc1c(F)c(F)c(/C2=C3/N=C(C(Br)=C3Br)/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)c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/N=C(C(Br)=C3Br)/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)c3ccc2[nH]3)c(F)c1F
• InChI: InChI=1S/C66H12Br4F30N6/c67-29-30(68)64-21(27-41(79)53(91)61(99)54(92)42(27)80)15-7-3-11(103-15)18(24-35(73)47(85)58(96)48(86)36(24)74)12-4-8-16(104-12)22(28-43(81)55(93)62(100)56(94)44(28)82)66-32(70)31(69)65(106-66)20(26-39(77)51(89)60(98)52(90)40(26)78)14-6-2-10(102-14)17(23-33(71)45(83)57(95)46(84)34(23)72)9-1-5-13(101-9)19(63(29)105-64)25-37(75)49(87)59(97)50(88)38(25)76/h1-8,101-104H/b17-9-,17-10-,18-11-,18-12-,19-13+,20-14+,21-15+,22-16+,63-19-,64-21-,65-20-,66-22-
• InChIKey: PEXFOWFWXCVWIJ-UUWPADEUSA-N
• XLogP: 18.21
• TPSA: 87.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1778.42
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	4
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 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

The IUPAC name of 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene (CID 102098239) is 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene.

What is the SMILES notation for 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

The canonical SMILES for 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene is Fc1c(F)c(F)c(/C2=C3/N=C(C(Br)=C3Br)/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)c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/N=C(C(Br)=C3Br)/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)c3ccc2[nH]3)c(F)c1F.

What is the InChIKey of 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

The InChIKey is PEXFOWFWXCVWIJ-UUWPADEUSA-N. The full InChI is InChI=1S/C66H12Br4F30N6/c67-29-30(68)64-21(27-41(79)53(91)61(99)54(92)42(27)80)15-7-3-11(103-15)18(24-35(73)47(85)58(96)48(86)36(24)74)12-4-8-16(104-12)22(28-43(81)55(93)62(100)56(94)44(28)82)66-32(70)31(69)65(106-66)20(26-39(77)51(89)60(98)52(90)40(26)78)14-6-2-10(102-14)17(23-33(71)45(83)57(95)46(84)34(23)72)9-1-5-13(101-9)19(63(29)105-64)25-37(75)49(87)59(97)50(88)38(25)76/h1-8,101-104H/b17-9-,17-10-,18-11-,18-12-,19-13+,20-14+,21-15+,22-16+,63-19-,64-21-,65-20-,66-22-.

What are the key properties of 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene has a molecular weight of 1778.42 g/mol, XLogP of 18.21, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,15,29,30-tetrabromo-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene is sourced from PubChem (CID 102098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).