2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole

C40H37N3O — CID 153421001

IUPAC2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(Oc2nccc3ccccc23)cc(-c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C40H37N3O/c1-39(2,3)29-18-20-41-37(25-29)43-35-14-10-9-13-33(35)34-16-15-27(23-36(34)43)28-21-30(40(4,5)6)24-31(22-28)44-38-32-12-8-7-11-26(32)17-19-42-38/h7-25H,1-6H3
InChIKeyGYEKTKUBQKKQHY-UHFFFAOYSA-N
MW575.76 g/mol
LogP10.78
Rot. Bonds4

About 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole

2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 153421001) has the molecular formula C40H37N3O and a molecular weight of 575.76 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID153421001
Molecular FormulaC40H37N3O
Molecular Weight575.76 g/mol
Exact Mass575.29
IUPAC Name2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(Oc2nccc3ccccc23)cc(-c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C40H37N3O/c1-39(2,3)29-18-20-41-37(25-29)43-35-14-10-9-13-33(35)34-16-15-27(23-36(34)43)28-21-30(40(4,5)6)24-31(22-28)44-38-32-12-8-7-11-26(32)17-19-42-38/h7-25H,1-6H3
InChIKeyGYEKTKUBQKKQHY-UHFFFAOYSA-N
XLogP10.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole
CID 153421953
2-[3-tert-butyl-5-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153421843
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-(4-tert-butyl-2-pyridinyl)-2-(5-pyridin-2-yloxy-3-pyridinyl)carbazole
CID 153421354
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-(3-tert-butyl-5-pyridin-2-ylphenoxy)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158919031
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
2-[4-(4-tert-butylphenyl)-6-chloro-1,3,5-triazin-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 164786555
CID 167381712
CID 167381712
2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 160769614
2-[3-tert-butyl-5-[3-(3,5-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651750
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651139

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 153421001) is 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(Oc2nccc3ccccc23)cc(-c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is GYEKTKUBQKKQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O/c1-39(2,3)29-18-20-41-37(25-29)43-35-14-10-9-13-33(35)34-16-15-27(23-36(34)43)28-21-30(40(4,5)6)24-31(22-28)44-38-32-12-8-7-11-26(32)17-19-42-38/h7-25H,1-6H3.
What are the key properties of 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 575.76 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153421001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).