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

C68H55N7 — CID 139312540

IUPAC3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
SMILESCC(C)(C)c1cc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(c1)c1cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1n2-c1ccccc1
InChIInChI=1S/C68H55N7/c1-67(2,3)52-40-55(44-32-36-50(37-33-44)65-71-61(46-22-12-7-13-23-46)69-62(72-65)47-24-14-8-15-25-47)59-57(42-52)58-43-53(68(4,5)6)41-56(60(58)75(59)54-30-20-11-21-31-54)45-34-38-51(39-35-45)66-73-63(48-26-16-9-17-27-48)70-64(74-66)49-28-18-10-19-29-49/h7-43H,1-6H3
InChIKeyOKDHQPIVRAGOFR-UHFFFAOYSA-N
MW970.24 g/mol
LogP17.08
Rot. Bonds9

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

3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 139312540) 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[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
PubChem CID139312540
Molecular FormulaC68H55N7
Molecular Weight970.24 g/mol
Exact Mass969.45
IUPAC Name3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
SMILESCC(C)(C)c1cc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(c1)c1cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1n2-c1ccccc1
InChIInChI=1S/C68H55N7/c1-67(2,3)52-40-55(44-32-36-50(37-33-44)65-71-61(46-22-12-7-13-23-46)69-62(72-65)47-24-14-8-15-25-47)59-57(42-52)58-43-53(68(4,5)6)41-56(60(58)75(59)54-30-20-11-21-31-54)45-34-38-51(39-35-45)66-73-63(48-26-16-9-17-27-48)70-64(74-66)49-28-18-10-19-29-49/h7-43H,1-6H3
InChIKeyOKDHQPIVRAGOFR-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[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole (CID 139312540) is 3,6-ditert-butyl-1,8-bis[4-(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[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole is CC(C)(C)c1cc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(c1)c1cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1n2-c1ccccc1.
What is the InChIKey of 3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
The InChIKey is OKDHQPIVRAGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55N7/c1-67(2,3)52-40-55(44-32-36-50(37-33-44)65-71-61(46-22-12-7-13-23-46)69-62(72-65)47-24-14-8-15-25-47)59-57(42-52)58-43-53(68(4,5)6)41-56(60(58)75(59)54-30-20-11-21-31-54)45-34-38-51(39-35-45)66-73-63(48-26-16-9-17-27-48)70-64(74-66)49-28-18-10-19-29-49/h7-43H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1,8-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole?
3,6-ditert-butyl-1,8-bis[4-(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[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 139312540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).