9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole

C43H33F2N5 — CID 118857338

IUPAC9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
SMILESCC1(C)c2ccc(-c3ncc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)c4ccccc34)cc2C(C)(C)C1(F)F
InChIInChI=1S/C43H33F2N5/c1-41(2)33-23-22-27(24-34(33)42(3,4)43(41,44)45)37-31-19-9-8-16-28(31)32(25-46-37)39-47-38(26-14-6-5-7-15-26)48-40(49-39)50-35-20-12-10-17-29(35)30-18-11-13-21-36(30)50/h5-25H,1-4H3
InChIKeyFJQSQRFNIQVWCA-UHFFFAOYSA-N
MW657.77 g/mol
LogP10.72
Rot. Bonds4

About 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole

9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (PubChem CID 118857338) has the molecular formula C43H33F2N5 and a molecular weight of 657.77 g/mol. Its IUPAC name is 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
PubChem CID118857338
Molecular FormulaC43H33F2N5
Molecular Weight657.77 g/mol
Exact Mass657.27
IUPAC Name9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
SMILESCC1(C)c2ccc(-c3ncc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)c4ccccc34)cc2C(C)(C)C1(F)F
InChIInChI=1S/C43H33F2N5/c1-41(2)33-23-22-27(24-34(33)42(3,4)43(41,44)45)37-31-19-9-8-16-28(31)32(25-46-37)39-47-38(26-14-6-5-7-15-26)48-40(49-39)50-35-20-12-10-17-29(35)30-18-11-13-21-36(30)50/h5-25H,1-4H3
InChIKeyFJQSQRFNIQVWCA-UHFFFAOYSA-N
XLogP10.72
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
The IUPAC name of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (CID 118857338) is 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.
What is the SMILES notation for 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
The canonical SMILES for 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is CC1(C)c2ccc(-c3ncc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)c4ccccc34)cc2C(C)(C)C1(F)F.
What is the InChIKey of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
The InChIKey is FJQSQRFNIQVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33F2N5/c1-41(2)33-23-22-27(24-34(33)42(3,4)43(41,44)45)37-31-19-9-8-16-28(31)32(25-46-37)39-47-38(26-14-6-5-7-15-26)48-40(49-39)50-35-20-12-10-17-29(35)30-18-11-13-21-36(30)50/h5-25H,1-4H3.
What are the key properties of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?
9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole has a molecular weight of 657.77 g/mol, XLogP of 10.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 118857338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).