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

C53H46N4 — CID 140903129

IUPAC3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1
InChIInChI=1S/C53H46N4/c1-52(2,3)39-27-29-46-44(31-39)45-32-40(53(4,5)6)28-30-47(45)57(46)41-33-42(35-19-11-7-12-20-35)48(43(34-41)36-21-13-8-14-22-36)51-55-49(37-23-15-9-16-24-37)54-50(56-51)38-25-17-10-18-26-38/h7-34H,1-6H3
InChIKeyOAVOIOZWQMHFHG-UHFFFAOYSA-N
MW738.98 g/mol
LogP13.90
Rot. Bonds6

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

3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole (PubChem CID 140903129) has the molecular formula C53H46N4 and a molecular weight of 738.98 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole
PubChem CID140903129
Molecular FormulaC53H46N4
Molecular Weight738.98 g/mol
Exact Mass738.37
IUPAC Name3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1
InChIInChI=1S/C53H46N4/c1-52(2,3)39-27-29-46-44(31-39)45-32-40(53(4,5)6)28-30-47(45)57(46)41-33-42(35-19-11-7-12-20-35)48(43(34-41)36-21-13-8-14-22-36)51-55-49(37-23-15-9-16-24-37)54-50(56-51)38-25-17-10-18-26-38/h7-34H,1-6H3
InChIKeyOAVOIOZWQMHFHG-UHFFFAOYSA-N
XLogP13.90
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.98
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
9-[4-(3,6-diphenylcarbazol-9-yl)-2,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138701287
3,6-ditert-butyl-9-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146281005
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903241
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-tert-butylcarbazole
CID 159670250
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-pyridin-4-ylphenyl]carbazole
CID 142560218
3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555883
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784
9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 142508189
1,3-bis(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole;3,6-ditert-butyl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-2-yl]carbazole
CID 158954992

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole (CID 140903129) is 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole?
The InChIKey is OAVOIOZWQMHFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4/c1-52(2,3)39-27-29-46-44(31-39)45-32-40(53(4,5)6)28-30-47(45)57(46)41-33-42(35-19-11-7-12-20-35)48(43(34-41)36-21-13-8-14-22-36)51-55-49(37-23-15-9-16-24-37)54-50(56-51)38-25-17-10-18-26-38/h7-34H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole?
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole has a molecular weight of 738.98 g/mol, XLogP of 13.90, 6 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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole is sourced from PubChem (CID 140903129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).