3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole

C53H61N3 — CID 140854114

IUPAC3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C(C)(C)c4ccccn4)c3)nc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C53H61N3/c1-49(2,3)36-21-22-44-41(30-36)42-31-40(52(10,11)12)32-43(48(42)56-44)46-28-35(34-25-38(50(4,5)6)29-39(26-34)51(7,8)9)27-45(55-46)33-18-17-19-37(24-33)53(13,14)47-20-15-16-23-54-47/h15-32,56H,1-14H3
InChIKeyUFXRDBVNWFRCTE-UHFFFAOYSA-N
MW740.09 g/mol
LogP14.63
Rot. Bonds5

About 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole

3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole (PubChem CID 140854114) has the molecular formula C53H61N3 and a molecular weight of 740.09 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole
PubChem CID140854114
Molecular FormulaC53H61N3
Molecular Weight740.09 g/mol
Exact Mass739.49
IUPAC Name3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C(C)(C)c4ccccn4)c3)nc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C53H61N3/c1-49(2,3)36-21-22-44-41(30-36)42-31-40(52(10,11)12)32-43(48(42)56-44)46-28-35(34-25-38(50(4,5)6)29-39(26-34)51(7,8)9)27-45(55-46)33-18-17-19-37(24-33)53(13,14)47-20-15-16-23-54-47/h15-32,56H,1-14H3
InChIKeyUFXRDBVNWFRCTE-UHFFFAOYSA-N
XLogP14.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.09
LogP ≤ 514.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline
CID 140854154
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-3,6-diphenyl-8-(4-phenyl-2-pyridinyl)-9H-carbazole
CID 140902266
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854187
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-3,6-diphenyl-9H-carbazole
CID 140902310
N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854012
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
CID 140902359
4,12-ditert-butyl-22-phenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene
CID 140932974
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-9H-carbazole
CID 140902425
17,22-ditert-butyl-4,12,27-triphenyl-8,29,31-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(28),2,4,6,9,11,13,15,17,19(31),20,22,24(30),25(29),26-pentadecaene
CID 140933024
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
CID 140902473

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole (CID 140854114) is 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole is CC(C)(C)c1cc(-c2cc(-c3cccc(C(C)(C)c4ccccn4)c3)nc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole?
The InChIKey is UFXRDBVNWFRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N3/c1-49(2,3)36-21-22-44-41(30-36)42-31-40(52(10,11)12)32-43(48(42)56-44)46-28-35(34-25-38(50(4,5)6)29-39(26-34)51(7,8)9)27-45(55-46)33-18-17-19-37(24-33)53(13,14)47-20-15-16-23-54-47/h15-32,56H,1-14H3.
What are the key properties of 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole?
3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole has a molecular weight of 740.09 g/mol, XLogP of 14.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole is sourced from PubChem (CID 140854114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).