3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C59H50N4 — CID 153459784

IUPAC3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C59H50N4/c1-58(2,3)44-31-34-51-48(37-44)49-38-45(59(4,5)6)32-35-52(49)63(51)53-33-30-43(54-46(39-20-11-7-12-21-39)28-19-29-47(54)40-22-13-8-14-23-40)36-50(53)57-61-55(41-24-15-9-16-25-41)60-56(62-57)42-26-17-10-18-27-42/h7-38H,1-6H3
InChIKeyWOYDQXHNOTTXRA-UHFFFAOYSA-N
MW815.08 g/mol
LogP15.57
Rot. Bonds7

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

3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 153459784) has the molecular formula C59H50N4 and a molecular weight of 815.08 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
PubChem CID153459784
Molecular FormulaC59H50N4
Molecular Weight815.08 g/mol
Exact Mass814.40
IUPAC Name3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C59H50N4/c1-58(2,3)44-31-34-51-48(37-44)49-38-45(59(4,5)6)32-35-52(49)63(51)53-33-30-43(54-46(39-20-11-7-12-21-39)28-19-29-47(54)40-22-13-8-14-23-40)36-50(53)57-61-55(41-24-15-9-16-25-41)60-56(62-57)42-26-17-10-18-27-42/h7-38H,1-6H3
InChIKeyWOYDQXHNOTTXRA-UHFFFAOYSA-N
XLogP15.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.08
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-ditert-butylcarbazole
CID 137414629
2-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2,7-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158906827
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903241
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
3,6-ditert-butyl-9-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole
CID 137385082
9-[4-[2-(3-tert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-bis(2-phenylphenyl)carbazole
CID 167285139
9-[2-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 138712829
2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138565246
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 162681299
9-[4-(2,3-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 138565828

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 153459784) is 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The InChIKey is WOYDQXHNOTTXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50N4/c1-58(2,3)44-31-34-51-48(37-44)49-38-45(59(4,5)6)32-35-52(49)63(51)53-33-30-43(54-46(39-20-11-7-12-21-39)28-19-29-47(54)40-22-13-8-14-23-40)36-50(53)57-61-55(41-24-15-9-16-25-41)60-56(62-57)42-26-17-10-18-27-42/h7-38H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 815.08 g/mol, XLogP of 15.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 153459784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).