12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole

C97H56F16N8O2 — CID 159761729

IUPAC12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
SMILESC.C.C.Fc1c(F)c(F)c(-c2ccc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(F)c1F.Fc1c(F)c(F)c(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(F)c1F
InChIInChI=1S/C49H22F8N2O2.C45H22F8N6.3CH4/c50-41-39(42(51)44(53)45(54)43(41)52)29-17-20-32(58-30-13-5-1-9-23(30)25-18-21-35-37(46(25)58)27-11-3-7-15-33(27)60-35)40(49(55,56)57)48(29)59-31-14-6-2-10-24(31)26-19-22-36-38(47(26)59)28-12-4-8-16-34(28)61-36;46-37-35(38(47)40(49)41(50)39(37)48)29-15-16-32(58-30-9-3-1-7-25(30)27-13-11-23(21-33(27)58)43-54-17-5-18-55-43)36(45(51,52)53)42(29)59-31-10-4-2-8-26(31)28-14-12-24(22-34(28)59)44-56-19-6-20-57-44;;;/h1-22H;1-22H;3*1H4
InChIKeyNEZAUGLFLZOHAF-UHFFFAOYSA-N
MW1669.54 g/mol
LogP29.15
Rot. Bonds8

About 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole

12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole (PubChem CID 159761729) has the molecular formula C97H56F16N8O2 and a molecular weight of 1669.54 g/mol. Its IUPAC name is 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole.

Molecular Properties

Compound Name12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
PubChem CID159761729
Molecular FormulaC97H56F16N8O2
Molecular Weight1669.54 g/mol
Exact Mass1668.43
IUPAC Name12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
SMILESC.C.C.Fc1c(F)c(F)c(-c2ccc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(F)c1F.Fc1c(F)c(F)c(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(F)c1F
InChIInChI=1S/C49H22F8N2O2.C45H22F8N6.3CH4/c50-41-39(42(51)44(53)45(54)43(41)52)29-17-20-32(58-30-13-5-1-9-23(30)25-18-21-35-37(46(25)58)27-11-3-7-15-33(27)60-35)40(49(55,56)57)48(29)59-31-14-6-2-10-24(31)26-19-22-36-38(47(26)59)28-12-4-8-16-34(28)61-36;46-37-35(38(47)40(49)41(50)39(37)48)29-15-16-32(58-30-9-3-1-7-25(30)27-13-11-23(21-33(27)58)43-54-17-5-18-55-43)36(45(51,52)53)42(29)59-31-10-4-2-8-26(31)28-14-12-24(22-34(28)59)44-56-19-6-20-57-44;;;/h1-22H;1-22H;3*1H4
InChIKeyNEZAUGLFLZOHAF-UHFFFAOYSA-N
XLogP29.15
TPSA97.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001669.54
LogP ≤ 529.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole with MolForge

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Related Compounds

3-((5-(4-(Tertbutyl)pyridin-2-yl)-5h-benzofuro[3,2-c]carbazol-3-yl)oxy) aniline
CID 176783564
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993190
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-3-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993243
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
2,3-Bis[4-[8-(1-benzofuran-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
CID 69157353
2,3-Bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile
CID 69159156
CID 89428971
CID 89428971
8-[4-[4-Phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine
CID 117659653
7-[4-(3,5-Difluorophenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-10-phenyl-[1]benzofuro[2,3-b]carbazole
CID 117827087
3-[9-[4-(8-Fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276701
3-[9-[4,6-Bis(8-fluorodibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276711

Frequently Asked Questions

What is the IUPAC name of 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole?
The IUPAC name of 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole (CID 159761729) is 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole.
What is the SMILES notation for 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole?
The canonical SMILES for 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole is C.C.C.Fc1c(F)c(F)c(-c2ccc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(F)c1F.Fc1c(F)c(F)c(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(F)c1F.
What is the InChIKey of 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole?
The InChIKey is NEZAUGLFLZOHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22F8N2O2.C45H22F8N6.3CH4/c50-41-39(42(51)44(53)45(54)43(41)52)29-17-20-32(58-30-13-5-1-9-23(30)25-18-21-35-37(46(25)58)27-11-3-7-15-33(27)60-35)40(49(55,56)57)48(29)59-31-14-6-2-10-24(31)26-19-22-36-38(47(26)59)28-12-4-8-16-34(28)61-36;46-37-35(38(47)40(49)41(50)39(37)48)29-15-16-32(58-30-9-3-1-7-25(30)27-13-11-23(21-33(27)58)43-54-17-5-18-55-43)36(45(51,52)53)42(29)59-31-10-4-2-8-26(31)28-14-12-24(22-34(28)59)44-56-19-6-20-57-44;;;/h1-22H;1-22H;3*1H4.
What are the key properties of 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole?
12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole has a molecular weight of 1669.54 g/mol, XLogP of 29.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;methane;9-[4-(2,3,4,5,6-pentafluorophenyl)-3-(2-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 159761729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).