7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one

C42H32N8O2 — CID 134241228

IUPAC7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cccc3c2C(=O)N(c2cccc(-c4ccccc4)c2)C3O)n1
InChIInChI=1S/C42H32N8O2/c1-23-43-24(2)46-39(45-23)29-16-18-35-33(21-29)34-22-30(40-47-25(3)44-26(4)48-40)17-19-36(34)50(35)37-15-9-14-32-38(37)42(52)49(41(32)51)31-13-8-12-28(20-31)27-10-6-5-7-11-27/h5-22,41,51H,1-4H3
InChIKeyAYOJSQAYAUQCKM-UHFFFAOYSA-N
MW680.77 g/mol
LogP8.04
Rot. Bonds5

About 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one

7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one (PubChem CID 134241228) has the molecular formula C42H32N8O2 and a molecular weight of 680.77 g/mol. Its IUPAC name is 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one
PubChem CID134241228
Molecular FormulaC42H32N8O2
Molecular Weight680.77 g/mol
Exact Mass680.26
IUPAC Name7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cccc3c2C(=O)N(c2cccc(-c4ccccc4)c2)C3O)n1
InChIInChI=1S/C42H32N8O2/c1-23-43-24(2)46-39(45-23)29-16-18-35-33(21-29)34-22-30(40-47-25(3)44-26(4)48-40)17-19-36(34)50(35)37-15-9-14-32-38(37)42(52)49(41(32)51)31-13-8-12-28(20-31)27-10-6-5-7-11-27/h5-22,41,51H,1-4H3
InChIKeyAYOJSQAYAUQCKM-UHFFFAOYSA-N
XLogP8.04
TPSA122.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-(3,6-dipyridin-4-ylcarbazol-9-yl)-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one
CID 134241213
7-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 134234638
7-(3-tert-butylcarbazol-9-yl)-3-hydroxy-2-(4-phenylphenyl)-3H-isoindol-1-one
CID 166989433
4-[3,6-bis(2-methylphenyl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one
CID 166989746
3-[9-[2-(2,3-diphenylphenyl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]carbazol-3-yl]benzonitrile
CID 134234913
4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234566
5-[8-(5-cyano-3-pyridinyl)-9-[1-hydroxy-3-oxo-2-(3-phenylphenyl)-1H-isoindol-4-yl]carbazol-1-yl]pyridine-3-carbonitrile
CID 134241091
7-(2,7-dimethylcarbazol-9-yl)-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 166989740
7-[1-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 166989754
3,6-diphenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153302022
9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 137414472
3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile
CID 166989456

Frequently Asked Questions

What is the IUPAC name of 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one?
The IUPAC name of 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one (CID 134241228) is 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cccc3c2C(=O)N(c2cccc(-c4ccccc4)c2)C3O)n1.
What is the InChIKey of 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one?
The InChIKey is AYOJSQAYAUQCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N8O2/c1-23-43-24(2)46-39(45-23)29-16-18-35-33(21-29)34-22-30(40-47-25(3)44-26(4)48-40)17-19-36(34)50(35)37-15-9-14-32-38(37)42(52)49(41(32)51)31-13-8-12-28(20-31)27-10-6-5-7-11-27/h5-22,41,51H,1-4H3.
What are the key properties of 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one?
7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one has a molecular weight of 680.77 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-hydroxy-2-(3-phenylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 134241228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).