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

C56H47N7 — CID 149127050

IUPAC9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C56H47N7/c1-55(2,3)40-30-32-46-44(34-40)45-35-41(56(4,5)6)31-33-47(45)63(46)48-42(53-59-49(36-20-11-7-12-21-36)57-50(60-53)37-22-13-8-14-23-37)28-19-29-43(48)54-61-51(38-24-15-9-16-25-38)58-52(62-54)39-26-17-10-18-27-39/h7-35H,1-6H3
InChIKeyRBCJWAZYFQFTAU-UHFFFAOYSA-N
MW818.04 g/mol
LogP13.75
Rot. Bonds7

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

9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole (PubChem CID 149127050) has the molecular formula C56H47N7 and a molecular weight of 818.04 g/mol. Its IUPAC name is 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
PubChem CID149127050
Molecular FormulaC56H47N7
Molecular Weight818.04 g/mol
Exact Mass817.39
IUPAC Name9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C56H47N7/c1-55(2,3)40-30-32-46-44(34-40)45-35-41(56(4,5)6)31-33-47(45)63(46)48-42(53-59-49(36-20-11-7-12-21-36)57-50(60-53)37-22-13-8-14-23-37)28-19-29-43(48)54-61-51(38-24-15-9-16-25-38)58-52(62-54)39-26-17-10-18-27-39/h7-35H,1-6H3
InChIKeyRBCJWAZYFQFTAU-UHFFFAOYSA-N
XLogP13.75
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.04
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146281005
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784
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-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole
CID 140903129
3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280466
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-tert-butylcarbazole
CID 159670250
12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene
CID 167100876
2-(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 135131328
6-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]pyridin-2-amine
CID 154956127
3-carbazol-9-yl-9-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]carbazole
CID 138606121
1,3,6-tritert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 146281225

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole (CID 149127050) is 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
The InChIKey is RBCJWAZYFQFTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N7/c1-55(2,3)40-30-32-46-44(34-40)45-35-41(56(4,5)6)31-33-47(45)63(46)48-42(53-59-49(36-20-11-7-12-21-36)57-50(60-53)37-22-13-8-14-23-37)28-19-29-43(48)54-61-51(38-24-15-9-16-25-38)58-52(62-54)39-26-17-10-18-27-39/h7-35H,1-6H3.
What are the key properties of 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 818.04 g/mol, XLogP of 13.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 149127050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).