6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole

C44H39N3O — CID 153421953

IUPAC6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole
SMILESCC(C)(C)c1cc(Oc2nccc3ccccc23)cc(-c2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc5ccccc5cn4)c3c2)c1
InChIInChI=1S/C44H39N3O/c1-43(2,3)33-16-18-39-38(26-33)37-17-15-30(23-40(37)47(39)41-24-29-12-7-8-13-31(29)27-46-41)32-21-34(44(4,5)6)25-35(22-32)48-42-36-14-10-9-11-28(36)19-20-45-42/h7-27H,1-6H3
InChIKeyYZEQGEQVBPFZEF-UHFFFAOYSA-N
MW625.82 g/mol
LogP11.93
Rot. Bonds4

About 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole

6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole (PubChem CID 153421953) has the molecular formula C44H39N3O and a molecular weight of 625.82 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole.

Molecular Properties

Compound Name6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole
PubChem CID153421953
Molecular FormulaC44H39N3O
Molecular Weight625.82 g/mol
Exact Mass625.31
IUPAC Name6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole
SMILESCC(C)(C)c1cc(Oc2nccc3ccccc23)cc(-c2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc5ccccc5cn4)c3c2)c1
InChIInChI=1S/C44H39N3O/c1-43(2,3)33-16-18-39-38(26-33)37-17-15-30(23-40(37)47(39)41-24-29-12-7-8-13-31(29)27-46-41)32-21-34(44(4,5)6)25-35(22-32)48-42-36-14-10-9-11-28(36)19-20-45-42/h7-27H,1-6H3
InChIKeyYZEQGEQVBPFZEF-UHFFFAOYSA-N
XLogP11.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153421001
2-[3-tert-butyl-5-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153421843
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
6-tert-butyl-9-(5-tert-butyl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421247
9-(4-tert-butyl-2-pyridinyl)-2-(5-pyridin-2-yloxy-3-pyridinyl)carbazole
CID 153421354
(4R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole
CID 170933459
6-tert-butyl-2-[3-tert-butyl-5-[(4-tert-butyl-2-pyridinyl)oxy]benzene-6-id-1-yl]-9-isoquinolin-3-yl-1H-carbazol-1-ide;platinum(2+)
CID 153421062
2-[3-[(5-tert-butyl-2-pyridinyl)oxy]phenyl]-9-pyridin-2-ylcarbazole
CID 153421793
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
2-[4-(4-tert-butylphenyl)-6-chloro-1,3,5-triazin-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 164786555
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-6-(4-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651858
2-[6-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600896

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole?
The IUPAC name of 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole (CID 153421953) is 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole.
What is the SMILES notation for 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole?
The canonical SMILES for 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole is CC(C)(C)c1cc(Oc2nccc3ccccc23)cc(-c2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc5ccccc5cn4)c3c2)c1.
What is the InChIKey of 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole?
The InChIKey is YZEQGEQVBPFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3O/c1-43(2,3)33-16-18-39-38(26-33)37-17-15-30(23-40(37)47(39)41-24-29-12-7-8-13-31(29)27-46-41)32-21-34(44(4,5)6)25-35(22-32)48-42-36-14-10-9-11-28(36)19-20-45-42/h7-27H,1-6H3.
What are the key properties of 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole?
6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole has a molecular weight of 625.82 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-isoquinolin-3-ylcarbazole is sourced from PubChem (CID 153421953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).