15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene

C96H66F10N4 — CID 139125651

IUPAC15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc5c(c4)c4cc2ccc4c2c4ccc6cc4c4cc(ccc4c52)c(-c2c(C)cc(C)cc2C)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c6-c4c(C)cc(C)cc4C)C=C2)C=C3)c(C)c1
InChIInChI=1S/C96H66F10N4/c1-41-29-45(5)73(46(6)30-41)77-53-13-17-57-61(37-53)62-38-54(78(74-47(7)31-42(2)32-48(74)8)66-22-26-70(108-66)83(69-25-21-65(77)107-69)85-87(97)91(101)95(105)92(102)88(85)98)14-18-58(62)82-60-20-16-56-40-64(60)63-39-55(15-19-59(63)81(57)82)79(75-49(9)33-43(3)34-50(75)10)67-23-27-71(109-67)84(86-89(99)93(103)96(106)94(104)90(86)100)72-28-24-68(110-72)80(56)76-51(11)35-44(4)36-52(76)12/h13-40,107,110H,1-12H3/b77-53-,77-65-,78-54-,78-66-,79-55+,79-67+,80-56+,80-68+,83-69+,83-70-,84-71+,84-72-
InChIKeyCTBOQVIPJMFITN-MDWMBKCBSA-N
MW1465.59 g/mol
LogP27.82
Rot. Bonds6

About 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene

15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene (PubChem CID 139125651) has the molecular formula C96H66F10N4 and a molecular weight of 1465.59 g/mol. Its IUPAC name is 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene.

Molecular Properties

Compound Name15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene
PubChem CID139125651
Molecular FormulaC96H66F10N4
Molecular Weight1465.59 g/mol
Exact Mass1464.51
IUPAC Name15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc5c(c4)c4cc2ccc4c2c4ccc6cc4c4cc(ccc4c52)c(-c2c(C)cc(C)cc2C)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c6-c4c(C)cc(C)cc4C)C=C2)C=C3)c(C)c1
InChIInChI=1S/C96H66F10N4/c1-41-29-45(5)73(46(6)30-41)77-53-13-17-57-61(37-53)62-38-54(78(74-47(7)31-42(2)32-48(74)8)66-22-26-70(108-66)83(69-25-21-65(77)107-69)85-87(97)91(101)95(105)92(102)88(85)98)14-18-58(62)82-60-20-16-56-40-64(60)63-39-55(15-19-59(63)81(57)82)79(75-49(9)33-43(3)34-50(75)10)67-23-27-71(109-67)84(86-89(99)93(103)96(106)94(104)90(86)100)72-28-24-68(110-72)80(56)76-51(11)35-44(4)36-52(76)12/h13-40,107,110H,1-12H3/b77-53-,77-65-,78-54-,78-66-,79-55+,79-67+,80-56+,80-68+,83-69+,83-70-,84-71+,84-72-
InChIKeyCTBOQVIPJMFITN-MDWMBKCBSA-N
XLogP27.82
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.59
LogP ≤ 527.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene?
The IUPAC name of 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene (CID 139125651) is 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene.
What is the SMILES notation for 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene?
The canonical SMILES for 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene is Cc1cc(C)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc5c(c4)c4cc2ccc4c2c4ccc6cc4c4cc(ccc4c52)c(-c2c(C)cc(C)cc2C)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c6-c4c(C)cc(C)cc4C)C=C2)C=C3)c(C)c1.
What is the InChIKey of 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene?
The InChIKey is CTBOQVIPJMFITN-MDWMBKCBSA-N. The full InChI is InChI=1S/C96H66F10N4/c1-41-29-45(5)73(46(6)30-41)77-53-13-17-57-61(37-53)62-38-54(78(74-47(7)31-42(2)32-48(74)8)66-22-26-70(108-66)83(69-25-21-65(77)107-69)85-87(97)91(101)95(105)92(102)88(85)98)14-18-58(62)82-60-20-16-56-40-64(60)63-39-55(15-19-59(63)81(57)82)79(75-49(9)33-43(3)34-50(75)10)67-23-27-71(109-67)84(86-89(99)93(103)96(106)94(104)90(86)100)72-28-24-68(110-72)80(56)76-51(11)35-44(4)36-52(76)12/h13-40,107,110H,1-12H3/b77-53-,77-65-,78-54-,78-66-,79-55+,79-67+,80-56+,80-68+,83-69+,83-70-,84-71+,84-72-.
What are the key properties of 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene?
15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene has a molecular weight of 1465.59 g/mol, XLogP of 27.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,35-bis(2,3,4,5,6-pentafluorophenyl)-10,20,30,40-tetrakis(2,4,6-trimethylphenyl)-45,46,51,52-tetrazadodecacyclo[27.11.4.49,21.111,14.116,19.131,34.136,39.04,42.05,25.026,43.06,49.024,48]dopentaconta-1(41),2,4(42),5(25),6(49),7,9(50),10,12,14,16(51),17,19,21(47),22,24(48),26(43),27,29(44),30,32,34,36(45),37,39-pentacosaene is sourced from PubChem (CID 139125651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).