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

C66H64N6 — CID 137385082

IUPAC3,6-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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccncc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C66H64N6/c1-63(2,3)44-24-29-55-49(36-44)50-37-45(64(4,5)6)25-30-56(50)71(55)54-28-23-43(62-69-60(41-19-15-13-16-20-41)68-61(70-62)42-21-17-14-18-22-42)35-48(54)53-40-67-34-33-59(53)72-57-31-26-46(65(7,8)9)38-51(57)52-39-47(66(10,11)12)27-32-58(52)72/h13-40H,1-12H3
InChIKeyYEFHWZDKTHBVEG-UHFFFAOYSA-N
MW941.28 g/mol
LogP17.32
Rot. Bonds6

About 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

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 (PubChem CID 137385082) has the molecular formula C66H64N6 and a molecular weight of 941.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-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
PubChem CID137385082
Molecular FormulaC66H64N6
Molecular Weight941.28 g/mol
Exact Mass940.52
IUPAC Name3,6-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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccncc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C66H64N6/c1-63(2,3)44-24-29-55-49(36-44)50-37-45(64(4,5)6)25-30-56(50)71(55)54-28-23-43(62-69-60(41-19-15-13-16-20-41)68-61(70-62)42-21-17-14-18-22-42)35-48(54)53-40-67-34-33-59(53)72-57-31-26-46(65(7,8)9)38-51(57)52-39-47(66(10,11)12)27-32-58(52)72/h13-40H,1-12H3
InChIKeyYEFHWZDKTHBVEG-UHFFFAOYSA-N
XLogP17.32
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.28
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-9-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazole;9-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-3,6-dimethylcarbazole;9-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-methylcarbazole
CID 162162461
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-ditert-butylcarbazole
CID 137414629
3,6-ditert-butyl-9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146281005
9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile
CID 156679407
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-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555883
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridinyl]phenyl]carbazole-3,6-dicarbonitrile
CID 166968161
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-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole
CID 155636636
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903241
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccncc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 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?
The InChIKey is YEFHWZDKTHBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N6/c1-63(2,3)44-24-29-55-49(36-44)50-37-45(64(4,5)6)25-30-56(50)71(55)54-28-23-43(62-69-60(41-19-15-13-16-20-41)68-61(70-62)42-21-17-14-18-22-42)35-48(54)53-40-67-34-33-59(53)72-57-31-26-46(65(7,8)9)38-51(57)52-39-47(66(10,11)12)27-32-58(52)72/h13-40H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 941.28 g/mol, XLogP of 17.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137385082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).