4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline

C51H50F2N4 — CID 118857336

IUPAC4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4cnc(-c5ccc6c(c5)C(C)(C)C(F)(F)C6(C)C)c5ccccc45)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C51H50F2N4/c1-47(2,3)36-24-19-33(20-25-36)45-55-44(56-46(57-45)34-21-26-37(27-22-34)48(4,5)6)32-17-15-31(16-18-32)40-30-54-43(39-14-12-11-13-38(39)40)35-23-28-41-42(29-35)50(9,10)51(52,53)49(41,7)8/h11-30H,1-10H3
InChIKeyCOPOYTYPWGVWHZ-UHFFFAOYSA-N
MW756.99 g/mol
LogP13.55
Rot. Bonds5

About 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline

4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline (PubChem CID 118857336) has the molecular formula C51H50F2N4 and a molecular weight of 756.99 g/mol. Its IUPAC name is 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline.

Molecular Properties

Compound Name4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
PubChem CID118857336
Molecular FormulaC51H50F2N4
Molecular Weight756.99 g/mol
Exact Mass756.40
IUPAC Name4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4cnc(-c5ccc6c(c5)C(C)(C)C(F)(F)C6(C)C)c5ccccc45)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C51H50F2N4/c1-47(2,3)36-24-19-33(20-25-36)45-55-44(56-46(57-45)34-21-26-37(27-22-34)48(4,5)6)32-17-15-31(16-18-32)40-30-54-43(39-14-12-11-13-38(39)40)35-23-28-41-42(29-35)50(9,10)51(52,53)49(41,7)8/h11-30H,1-10H3
InChIKeyCOPOYTYPWGVWHZ-UHFFFAOYSA-N
XLogP13.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline with MolForge

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Related Compounds

2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 130376269
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine
CID 140826425
4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline
CID 167106571
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
CID 140826575
3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
CID 144987688
4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)fluoren-2-yl]isoquinoline
CID 59859389
2,4-ditert-butyl-6-[4-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine
CID 140826343
2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine
CID 164717287

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
The IUPAC name of 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline (CID 118857336) is 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline.
What is the SMILES notation for 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
The canonical SMILES for 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline is CC(C)(C)c1ccc(-c2nc(-c3ccc(-c4cnc(-c5ccc6c(c5)C(C)(C)C(F)(F)C6(C)C)c5ccccc45)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
The InChIKey is COPOYTYPWGVWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50F2N4/c1-47(2,3)36-24-19-33(20-25-36)45-55-44(56-46(57-45)34-21-26-37(27-22-34)48(4,5)6)32-17-15-31(16-18-32)40-30-54-43(39-14-12-11-13-38(39)40)35-23-28-41-42(29-35)50(9,10)51(52,53)49(41,7)8/h11-30H,1-10H3.
What are the key properties of 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline has a molecular weight of 756.99 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline is sourced from PubChem (CID 118857336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).