3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

C61H40N6 — CID 118688237

IUPAC3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C61H40N6/c1-2-57-62-53-25-13-15-27-56(53)67(57)42-32-28-38(29-33-42)58-63-59(39-31-35-55-48(36-39)47-21-9-14-26-54(47)66(55)41-16-4-3-5-17-41)65-60(64-58)40-30-34-46-45-20-8-12-24-51(45)61(52(46)37-40)49-22-10-6-18-43(49)44-19-7-11-23-50(44)61/h3-37H,2H2,1H3
InChIKeyGMAHLLUFKQRXBF-UHFFFAOYSA-N
MW857.03 g/mol
LogP14.21
Rot. Bonds6

About 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 118688237) has the molecular formula C61H40N6 and a molecular weight of 857.03 g/mol. Its IUPAC name is 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID118688237
Molecular FormulaC61H40N6
Molecular Weight857.03 g/mol
Exact Mass856.33
IUPAC Name3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C61H40N6/c1-2-57-62-53-25-13-15-27-56(53)67(57)42-32-28-38(29-33-42)58-63-59(39-31-35-55-48(36-39)47-21-9-14-26-54(47)66(55)41-16-4-3-5-17-41)65-60(64-58)40-30-34-46-45-20-8-12-24-51(45)61(52(46)37-40)49-22-10-6-18-43(49)44-19-7-11-23-50(44)61/h3-37H,2H2,1H3
InChIKeyGMAHLLUFKQRXBF-UHFFFAOYSA-N
XLogP14.21
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 170942089
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-ethyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 160637749
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-2'-ylpyrimidine;2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-9'-yl-1,3,5-triazine;2-ethyl-1-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-2'-ylbenzimidazole
CID 158174713
9-phenyl-2-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 149374093
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
9-[4-(2'-carbazol-9-yl-9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 88886986
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-(11-phenylindolo[2,3-a]carbazol-12-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-phenylindolo[2,3-a]carbazole
CID 88886983
9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139306362
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
9-[2'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-9,9'-spirobi[fluorene]-2-yl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-[7'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-9,9'-spirobi[fluorene]-2'-yl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 159219781
2-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 142606984

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 118688237) is 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is CCc1nc2ccccc2n1-c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is GMAHLLUFKQRXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N6/c1-2-57-62-53-25-13-15-27-56(53)67(57)42-32-28-38(29-33-42)58-63-59(39-31-35-55-48(36-39)47-21-9-14-26-54(47)66(55)41-16-4-3-5-17-41)65-60(64-58)40-30-34-46-45-20-8-12-24-51(45)61(52(46)37-40)49-22-10-6-18-43(49)44-19-7-11-23-50(44)61/h3-37H,2H2,1H3.
What are the key properties of 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?
3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 857.03 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 118688237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).