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

C54H59N3 — CID 99652784

IUPAC3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
SMILESCCn1c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C54H59N3/c1-14-55-45-25-19-37(56-47-21-15-33(51(2,3)4)27-39(47)40-28-34(52(5,6)7)16-22-48(40)56)31-43(45)44-32-38(20-26-46(44)55)57-49-23-17-35(53(8,9)10)29-41(49)42-30-36(54(11,12)13)18-24-50(42)57/h15-32H,14H2,1-13H3
InChIKeyYTVZFESBKKGHEW-UHFFFAOYSA-N
MW750.09 g/mol
LogP15.20
Rot. Bonds3

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

3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole (PubChem CID 99652784) has the molecular formula C54H59N3 and a molecular weight of 750.09 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
PubChem CID99652784
Molecular FormulaC54H59N3
Molecular Weight750.09 g/mol
Exact Mass749.47
IUPAC Name3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
SMILESCCn1c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C54H59N3/c1-14-55-45-25-19-37(56-47-21-15-33(51(2,3)4)27-39(47)40-28-34(52(5,6)7)16-22-48(40)56)31-43(45)44-32-38(20-26-46(44)55)57-49-23-17-35(53(8,9)10)29-41(49)42-30-36(54(11,12)13)18-24-50(42)57/h15-32H,14H2,1-13H3
InChIKeyYTVZFESBKKGHEW-UHFFFAOYSA-N
XLogP15.20
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.09
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole (CID 99652784) is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole is CCn1c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole?
The InChIKey is YTVZFESBKKGHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N3/c1-14-55-45-25-19-37(56-47-21-15-33(51(2,3)4)27-39(47)40-28-34(52(5,6)7)16-22-48(40)56)31-43(45)44-32-38(20-26-46(44)55)57-49-23-17-35(53(8,9)10)29-41(49)42-30-36(54(11,12)13)18-24-50(42)57/h15-32H,14H2,1-13H3.
What are the key properties of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole?
3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole has a molecular weight of 750.09 g/mol, XLogP of 15.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole is sourced from PubChem (CID 99652784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).