3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole

C38H36N4 — CID 140902473

IUPAC3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
SMILESCC(C)(C)c1cc(-c2ccccn2)c2[nH]c3c(-c4cccc(-c5[nH]cc6ccccc56)n4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C38H36N4/c1-37(2,3)24-18-27-28-19-25(38(4,5)6)21-30(35(28)42-34(27)29(20-24)31-14-9-10-17-39-31)32-15-11-16-33(41-32)36-26-13-8-7-12-23(26)22-40-36/h7-22,40,42H,1-6H3
InChIKeySQACLRUNEIONFS-UHFFFAOYSA-N
MW548.73 g/mol
LogP10.19
Rot. Bonds3

About 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole

3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole (PubChem CID 140902473) has the molecular formula C38H36N4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
PubChem CID140902473
Molecular FormulaC38H36N4
Molecular Weight548.73 g/mol
Exact Mass548.29
IUPAC Name3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
SMILESCC(C)(C)c1cc(-c2ccccn2)c2[nH]c3c(-c4cccc(-c5[nH]cc6ccccc56)n4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C38H36N4/c1-37(2,3)24-18-27-28-19-25(38(4,5)6)21-30(35(28)42-34(27)29(20-24)31-14-9-10-17-39-31)32-15-11-16-33(41-32)36-26-13-8-7-12-23(26)22-40-36/h7-22,40,42H,1-6H3
InChIKeySQACLRUNEIONFS-UHFFFAOYSA-N
XLogP10.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
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
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
CID 140902431
1-pyridin-2-yl-8-(6-pyridin-2-yl-2-pyridinyl)-9H-carbazole
CID 164788747
3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole
CID 164731233
3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole
CID 164731273
3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
CID 140902359
3,6-difluoro-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902302
3-tert-butyl-1-[1-naphthalen-1-yl-4-(4-pyridin-2-ylnaphthalen-2-yl)benzimidazol-2-yl]-9H-carbazole
CID 140934574
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
2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-4-methyl-6-pyridin-2-ylphenol
CID 145474640
3,6-dimethyl-1-phenyl-8-(6-pyridin-2-yl-2-pyridinyl)-9H-carbazole
CID 140902282

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole (CID 140902473) is 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole is CC(C)(C)c1cc(-c2ccccn2)c2[nH]c3c(-c4cccc(-c5[nH]cc6ccccc56)n4)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole?
The InChIKey is SQACLRUNEIONFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4/c1-37(2,3)24-18-27-28-19-25(38(4,5)6)21-30(35(28)42-34(27)29(20-24)31-14-9-10-17-39-31)32-15-11-16-33(41-32)36-26-13-8-7-12-23(26)22-40-36/h7-22,40,42H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole?
3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole has a molecular weight of 548.73 g/mol, XLogP of 10.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole is sourced from PubChem (CID 140902473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).