2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C41H38ClN3 — CID 160958371

IUPAC2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(Cl)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C41H38ClN3/c1-40(2,3)34-22-32(23-35(26-34)41(4,5)6)30-19-13-18-29(20-30)31-21-33(25-36(42)24-31)39-44-37(27-14-9-7-10-15-27)43-38(45-39)28-16-11-8-12-17-28/h7-26H,1-6H3
InChIKeySUSXGKRQWRSEQC-UHFFFAOYSA-N
MW608.23 g/mol
LogP11.45
Rot. Bonds5

About 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 160958371) has the molecular formula C41H38ClN3 and a molecular weight of 608.23 g/mol. Its IUPAC name is 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID160958371
Molecular FormulaC41H38ClN3
Molecular Weight608.23 g/mol
Exact Mass607.28
IUPAC Name2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(Cl)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C41H38ClN3/c1-40(2,3)34-22-32(23-35(26-34)41(4,5)6)30-19-13-18-29(20-30)31-21-33(25-36(42)24-31)39-44-37(27-14-9-7-10-15-27)43-38(45-39)28-16-11-8-12-17-28/h7-26H,1-6H3
InChIKeySUSXGKRQWRSEQC-UHFFFAOYSA-N
XLogP11.45
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.23
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
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
2,4-diphenyl-6-[3-phenyl-5-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 126704955
2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164834086
2-tert-butyl-4-(3,5-diphenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113619
2-(3,5-diphenylphenyl)-4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 160680702
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606668
2-(4-chlorophenyl)-4-phenyl-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425266
2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 158198185
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4,6-tris[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 162144884
2-tert-butyl-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 176647044
2,4-diphenyl-6-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606672

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 160958371) is 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC(C)(C)c1cc(-c2cccc(-c3cc(Cl)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SUSXGKRQWRSEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN3/c1-40(2,3)34-22-32(23-35(26-34)41(4,5)6)30-19-13-18-29(20-30)31-21-33(25-36(42)24-31)39-44-37(27-14-9-7-10-15-27)43-38(45-39)28-16-11-8-12-17-28/h7-26H,1-6H3.
What are the key properties of 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 608.23 g/mol, XLogP of 11.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 160958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).