2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine

C41H45FN4 — CID 118857318

IUPAC2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc3F)n2)cc1
InChIInChI=1S/C41H45FN4/c1-38(2,3)28-16-11-25(12-17-28)35-44-36(26-13-18-29(19-14-26)39(4,5)6)46-37(45-35)30-23-43-34(22-33(30)42)27-15-20-31-32(21-27)41(9,10)24-40(31,7)8/h11-23H,24H2,1-10H3
InChIKeyKPMCGCMOWKRHSN-UHFFFAOYSA-N
MW612.84 g/mol
LogP10.63
Rot. Bonds4

About 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 118857318) has the molecular formula C41H45FN4 and a molecular weight of 612.84 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
PubChem CID118857318
Molecular FormulaC41H45FN4
Molecular Weight612.84 g/mol
Exact Mass612.36
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc3F)n2)cc1
InChIInChI=1S/C41H45FN4/c1-38(2,3)28-16-11-25(12-17-28)35-44-36(26-13-18-29(19-14-26)39(4,5)6)46-37(45-35)30-23-43-34(22-33(30)42)27-15-20-31-32(21-27)41(9,10)24-40(31,7)8/h11-23H,24H2,1-10H3
InChIKeyKPMCGCMOWKRHSN-UHFFFAOYSA-N
XLogP10.63
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine with MolForge

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Launch Full Analysis

Related Compounds

Azd-3839
CID 46202416
(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 46205968
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
CID 46206292
1-(2-Cyclopropylpyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46202081
1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46202415
4-Fluoro-1-(pyridin-4-yl)-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46205967
4-Fluoro-1-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206291
4-Fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206642
1-(2,6-Dimethylpyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206643
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]pyrimidin-4-amine
CID 60167911
8-methyl-4-pyridin-2-yl-5H-indeno[1,2-d]pyrimidin-2-amine
CID 44389627
8-methyl-4-pyridin-4-yl-5H-indeno[1,2-d]pyrimidin-2-amine
CID 44389628

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine (CID 118857318) is 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc3F)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is KPMCGCMOWKRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN4/c1-38(2,3)28-16-11-25(12-17-28)35-44-36(26-13-18-29(19-14-26)39(4,5)6)46-37(45-35)30-23-43-34(22-33(30)42)27-15-20-31-32(21-27)41(9,10)24-40(31,7)8/h11-23H,24H2,1-10H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 612.84 g/mol, XLogP of 10.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 118857318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).