9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole

C57H57N3 — CID 59399788

IUPAC9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
SMILESCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C57H57N3/c1-34-13-19-49-43(25-34)46-28-37(55(4,5)6)16-22-52(46)58(49)40-31-41(59-50-20-14-35(2)26-44(50)47-29-38(56(7,8)9)17-23-53(47)59)33-42(32-40)60-51-21-15-36(3)27-45(51)48-30-39(57(10,11)12)18-24-54(48)60/h13-33H,1-12H3
InChIKeyKDHLYHMHJJHCLK-UHFFFAOYSA-N
MW784.10 g/mol
LogP15.80
Rot. Bonds3

About 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole

9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole (PubChem CID 59399788) has the molecular formula C57H57N3 and a molecular weight of 784.10 g/mol. Its IUPAC name is 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole.

Molecular Properties

Compound Name9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
PubChem CID59399788
Molecular FormulaC57H57N3
Molecular Weight784.10 g/mol
Exact Mass783.46
IUPAC Name9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
SMILESCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C57H57N3/c1-34-13-19-49-43(25-34)46-28-37(55(4,5)6)16-22-52(46)58(49)40-31-41(59-50-20-14-35(2)26-44(50)47-29-38(56(7,8)9)17-23-53(47)59)33-42(32-40)60-51-21-15-36(3)27-45(51)48-30-39(57(10,11)12)18-24-54(48)60/h13-33H,1-12H3
InChIKeyKDHLYHMHJJHCLK-UHFFFAOYSA-N
XLogP15.80
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.10
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole?
The IUPAC name of 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole (CID 59399788) is 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole.
What is the SMILES notation for 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole?
The canonical SMILES for 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole is Cc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)cc(-n2c3ccc(C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole?
The InChIKey is KDHLYHMHJJHCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N3/c1-34-13-19-49-43(25-34)46-28-37(55(4,5)6)16-22-52(46)58(49)40-31-41(59-50-20-14-35(2)26-44(50)47-29-38(56(7,8)9)17-23-53(47)59)33-42(32-40)60-51-21-15-36(3)27-45(51)48-30-39(57(10,11)12)18-24-54(48)60/h13-33H,1-12H3.
What are the key properties of 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole?
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole has a molecular weight of 784.10 g/mol, XLogP of 15.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole is sourced from PubChem (CID 59399788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).