3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole

C60H60N4 — CID 132509532

IUPAC3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C60H60N4/c1-57(2,3)39-23-27-47-43(33-39)44-34-40(58(4,5)6)24-28-48(44)63(47)51-31-32-52(56-55(51)61-53(37-19-15-13-16-20-37)54(62-56)38-21-17-14-18-22-38)64-49-29-25-41(59(7,8)9)35-45(49)46-36-42(60(10,11)12)26-30-50(46)64/h13-36H,1-12H3
InChIKeyPTKASDWDCSMGTQ-UHFFFAOYSA-N
MW837.17 g/mol
LogP16.35
Rot. Bonds4

About 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole

3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole (PubChem CID 132509532) has the molecular formula C60H60N4 and a molecular weight of 837.17 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole
PubChem CID132509532
Molecular FormulaC60H60N4
Molecular Weight837.17 g/mol
Exact Mass836.48
IUPAC Name3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C60H60N4/c1-57(2,3)39-23-27-47-43(33-39)44-34-40(58(4,5)6)24-28-48(44)63(47)51-31-32-52(56-55(51)61-53(37-19-15-13-16-20-37)54(62-56)38-21-17-14-18-22-38)64-49-29-25-41(59(7,8)9)35-45(49)46-36-42(60(10,11)12)26-30-50(46)64/h13-36H,1-12H3
InChIKeyPTKASDWDCSMGTQ-UHFFFAOYSA-N
XLogP16.35
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.17
LogP ≤ 516.35
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-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole (CID 132509532) is 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole?
The InChIKey is PTKASDWDCSMGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N4/c1-57(2,3)39-23-27-47-43(33-39)44-34-40(58(4,5)6)24-28-48(44)63(47)51-31-32-52(56-55(51)61-53(37-19-15-13-16-20-37)54(62-56)38-21-17-14-18-22-38)64-49-29-25-41(59(7,8)9)35-45(49)46-36-42(60(10,11)12)26-30-50(46)64/h13-36H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole?
3,6-ditert-butyl-9-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole has a molecular weight of 837.17 g/mol, XLogP of 16.35, 4 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-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazole is sourced from PubChem (CID 132509532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).