3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole

C78H74N4 — CID 58384109

IUPAC3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole
SMILESCc1cccc(-n2c3ccc(-c4ccc5c(c4)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc4n5-c4cccc(C)c4)cc3c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc32)c1
InChIInChI=1S/C78H74N4/c1-47-17-15-19-55(37-47)79-67-29-21-49(39-59(67)65-45-57(27-35-73(65)79)81-69-31-23-51(75(3,4)5)41-61(69)62-42-52(76(6,7)8)24-32-70(62)81)50-22-30-68-60(40-50)66-46-58(28-36-74(66)80(68)56-20-16-18-48(2)38-56)82-71-33-25-53(77(9,10)11)43-63(71)64-44-54(78(12,13)14)26-34-72(64)82/h15-46H,1-14H3
InChIKeyLILIIYFVBQDFAS-UHFFFAOYSA-N
MW1067.48 g/mol
LogP21.55
Rot. Bonds5

About 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole

3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole (PubChem CID 58384109) has the molecular formula C78H74N4 and a molecular weight of 1067.48 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole
PubChem CID58384109
Molecular FormulaC78H74N4
Molecular Weight1067.48 g/mol
Exact Mass1066.59
IUPAC Name3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole
SMILESCc1cccc(-n2c3ccc(-c4ccc5c(c4)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc4n5-c4cccc(C)c4)cc3c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc32)c1
InChIInChI=1S/C78H74N4/c1-47-17-15-19-55(37-47)79-67-29-21-49(39-59(67)65-45-57(27-35-73(65)79)81-69-31-23-51(75(3,4)5)41-61(69)62-42-52(76(6,7)8)24-32-70(62)81)50-22-30-68-60(40-50)66-46-58(28-36-74(66)80(68)56-20-16-18-48(2)38-56)82-71-33-25-53(77(9,10)11)43-63(71)64-44-54(78(12,13)14)26-34-72(64)82/h15-46H,1-14H3
InChIKeyLILIIYFVBQDFAS-UHFFFAOYSA-N
XLogP21.55
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.48
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole (CID 58384109) is 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole is Cc1cccc(-n2c3ccc(-c4ccc5c(c4)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc4n5-c4cccc(C)c4)cc3c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc32)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole?
The InChIKey is LILIIYFVBQDFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74N4/c1-47-17-15-19-55(37-47)79-67-29-21-49(39-59(67)65-45-57(27-35-73(65)79)81-69-31-23-51(75(3,4)5)41-61(69)62-42-52(76(6,7)8)24-32-70(62)81)50-22-30-68-60(40-50)66-46-58(28-36-74(66)80(68)56-20-16-18-48(2)38-56)82-71-33-25-53(77(9,10)11)43-63(71)64-44-54(78(12,13)14)26-34-72(64)82/h15-46H,1-14H3.
What are the key properties of 3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole?
3,6-ditert-butyl-9-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole has a molecular weight of 1067.48 g/mol, XLogP of 21.55, 5 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-[6-[6-(3,6-ditert-butylcarbazol-9-yl)-9-(3-methylphenyl)carbazol-3-yl]-9-(3-methylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 58384109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).