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

C81H84N6 — CID 135131181

IUPAC9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(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-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C81H84N6/c1-76(2,3)52-29-35-64-58(43-52)59-44-53(77(4,5)6)30-36-65(59)85(64)70-41-51(75-83-73(49-25-21-19-22-26-49)82-74(84-75)50-27-23-20-24-28-50)42-71(86-66-37-31-54(78(7,8)9)45-60(66)61-46-55(79(10,11)12)32-38-67(61)86)72(70)87-68-39-33-56(80(13,14)15)47-62(68)63-48-57(81(16,17)18)34-40-69(63)87/h19-48H,1-18H3
InChIKeyLZTQCVWUXBWPRZ-UHFFFAOYSA-N
MW1141.60 g/mol
LogP21.95
Rot. Bonds6

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

9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole (PubChem CID 135131181) has the molecular formula C81H84N6 and a molecular weight of 1141.60 g/mol. Its IUPAC name is 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
PubChem CID135131181
Molecular FormulaC81H84N6
Molecular Weight1141.60 g/mol
Exact Mass1140.68
IUPAC Name9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(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-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C81H84N6/c1-76(2,3)52-29-35-64-58(43-52)59-44-53(77(4,5)6)30-36-65(59)85(64)70-41-51(75-83-73(49-25-21-19-22-26-49)82-74(84-75)50-27-23-20-24-28-50)42-71(86-66-37-31-54(78(7,8)9)45-60(66)61-46-55(79(10,11)12)32-38-67(61)86)72(70)87-68-39-33-56(80(13,14)15)47-62(68)63-48-57(81(16,17)18)34-40-69(63)87/h19-48H,1-18H3
InChIKeyLZTQCVWUXBWPRZ-UHFFFAOYSA-N
XLogP21.95
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.60
LogP ≤ 521.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole (CID 135131181) is 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(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-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
The InChIKey is LZTQCVWUXBWPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H84N6/c1-76(2,3)52-29-35-64-58(43-52)59-44-53(77(4,5)6)30-36-65(59)85(64)70-41-51(75-83-73(49-25-21-19-22-26-49)82-74(84-75)50-27-23-20-24-28-50)42-71(86-66-37-31-54(78(7,8)9)45-60(66)61-46-55(79(10,11)12)32-38-67(61)86)72(70)87-68-39-33-56(80(13,14)15)47-62(68)63-48-57(81(16,17)18)34-40-69(63)87/h19-48H,1-18H3.
What are the key properties of 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole?
9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 1141.60 g/mol, XLogP of 21.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,3-bis(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 135131181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).