2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine

C48H46N4 — CID 159606604

IUPAC2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc(-c4ccccc4-c4ccccc4)n3)cc2)c(C)n1
InChIInChI=1S/C48H46N4/c1-31-18-27-41(32(2)49-31)35-21-25-37(26-22-35)45-50-44(51-46(52-45)43-17-13-12-16-42(43)34-14-10-9-11-15-34)36-23-19-33(20-24-36)38-28-39(47(3,4)5)30-40(29-38)48(6,7)8/h9-30H,1-8H3
InChIKeyMMDSQIHYSUAGRC-UHFFFAOYSA-N
MW678.92 g/mol
LogP12.48
Rot. Bonds6

About 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine

2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 159606604) has the molecular formula C48H46N4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID159606604
Molecular FormulaC48H46N4
Molecular Weight678.92 g/mol
Exact Mass678.37
IUPAC Name2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc(-c4ccccc4-c4ccccc4)n3)cc2)c(C)n1
InChIInChI=1S/C48H46N4/c1-31-18-27-41(32(2)49-31)35-21-25-37(26-22-35)45-50-44(51-46(52-45)43-17-13-12-16-42(43)34-14-10-9-11-15-34)36-23-19-33(20-24-36)38-28-39(47(3,4)5)30-40(29-38)48(6,7)8/h9-30H,1-8H3
InChIKeyMMDSQIHYSUAGRC-UHFFFAOYSA-N
XLogP12.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,4-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,4-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-[4-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 164951309
2-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,6-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 164779744
2-[3-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-[4-[4-(2,4,6-triphenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 170118120
2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169296997
3-bromo-2,6-dimethylpyridine;2-[3-(3,5-ditert-butylphenyl)-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-(3,5-ditert-butylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;oxolane
CID 159150985
2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 156513124
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052536
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052556
2-tert-butyl-4-(2,4-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 177113414
2-(4-phenylphenyl)-4-[2-(4-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052368
2-(2,5-diphenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171052509
2-(2,6-dimethyl-3-pyridinyl)-4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 155773765

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine (CID 159606604) is 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine is Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc(-c4ccccc4-c4ccccc4)n3)cc2)c(C)n1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is MMDSQIHYSUAGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4/c1-31-18-27-41(32(2)49-31)35-21-25-37(26-22-35)45-50-44(51-46(52-45)43-17-13-12-16-42(43)34-14-10-9-11-15-34)36-23-19-33(20-24-36)38-28-39(47(3,4)5)30-40(29-38)48(6,7)8/h9-30H,1-8H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine?
2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 678.92 g/mol, XLogP of 12.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)phenyl]-4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 159606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).