3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole

C68H55N7 — CID 139311556

IUPAC3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
SMILESCC(C)(C)c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2c(c1)c1cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c1n2-c1ccccc1
InChIInChI=1S/C68H55N7/c1-67(2,3)52-40-55(48-32-22-34-50(38-48)65-71-61(44-24-12-7-13-25-44)69-62(72-65)45-26-14-8-15-27-45)59-57(42-52)58-43-53(68(4,5)6)41-56(60(58)75(59)54-36-20-11-21-37-54)49-33-23-35-51(39-49)66-73-63(46-28-16-9-17-29-46)70-64(74-66)47-30-18-10-19-31-47/h7-43H,1-6H3
InChIKeyXFTKHEVEUUYTJZ-UHFFFAOYSA-N
MW970.24 g/mol
LogP17.08
Rot. Bonds9

About 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole

3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 139311556) has the molecular formula C68H55N7 and a molecular weight of 970.24 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
PubChem CID139311556
Molecular FormulaC68H55N7
Molecular Weight970.24 g/mol
Exact Mass969.45
IUPAC Name3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
SMILESCC(C)(C)c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2c(c1)c1cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c1n2-c1ccccc1
InChIInChI=1S/C68H55N7/c1-67(2,3)52-40-55(48-32-22-34-50(38-48)65-71-61(44-24-12-7-13-25-44)69-62(72-65)45-26-14-8-15-27-45)59-57(42-52)58-43-53(68(4,5)6)41-56(60(58)75(59)54-36-20-11-21-37-54)49-33-23-35-51(39-49)66-73-63(46-28-16-9-17-29-46)70-64(74-66)47-30-18-10-19-31-47/h7-43H,1-6H3
InChIKeyXFTKHEVEUUYTJZ-UHFFFAOYSA-N
XLogP17.08
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.24
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole (CID 139311556) is 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole is CC(C)(C)c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2c(c1)c1cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c1n2-c1ccccc1.
What is the InChIKey of 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
The InChIKey is XFTKHEVEUUYTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55N7/c1-67(2,3)52-40-55(48-32-22-34-50(38-48)65-71-61(44-24-12-7-13-25-44)69-62(72-65)45-26-14-8-15-27-45)59-57(42-52)58-43-53(68(4,5)6)41-56(60(58)75(59)54-36-20-11-21-37-54)49-33-23-35-51(39-49)66-73-63(46-28-16-9-17-29-46)70-64(74-66)47-30-18-10-19-31-47/h7-43H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole has a molecular weight of 970.24 g/mol, XLogP of 17.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1,8-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 139311556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).