2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine

C51H42N4 — CID 155576957

IUPAC2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCc1ccc(-c2cccc(C3=NC(c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)N=C(c4ccccc4)N3)c2)c(C(C)(C)C)n1
InChIInChI=1S/C51H42N4/c1-33-29-30-40(47(52-33)51(2,3)4)36-21-15-23-38(31-36)49-53-48(35-19-9-6-10-20-35)54-50(55-49)39-24-16-22-37(32-39)46-43-27-13-11-25-41(43)45(34-17-7-5-8-18-34)42-26-12-14-28-44(42)46/h5-32,50H,1-4H3,(H,53,54,55)
InChIKeyZSIIYATUBSFCBQ-UHFFFAOYSA-N
MW710.93 g/mol
LogP12.49
Rot. Bonds6

About 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine

2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine (PubChem CID 155576957) has the molecular formula C51H42N4 and a molecular weight of 710.93 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine
PubChem CID155576957
Molecular FormulaC51H42N4
Molecular Weight710.93 g/mol
Exact Mass710.34
IUPAC Name2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCc1ccc(-c2cccc(C3=NC(c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)N=C(c4ccccc4)N3)c2)c(C(C)(C)C)n1
InChIInChI=1S/C51H42N4/c1-33-29-30-40(47(52-33)51(2,3)4)36-21-15-23-38(31-36)49-53-48(35-19-9-6-10-20-35)54-50(55-49)39-24-16-22-37(32-39)46-43-27-13-11-25-41(43)45(34-17-7-5-8-18-34)42-26-12-14-28-44(42)46/h5-32,50H,1-4H3,(H,53,54,55)
InChIKeyZSIIYATUBSFCBQ-UHFFFAOYSA-N
XLogP12.49
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.93
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 164758285
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
4-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 142294091
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163536905
4-(11,11-dimethyl-5-phenylbenzo[b]fluoren-2-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170410013
7-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[f][4,7]phenanthroline
CID 90378842
2-(2,6-dimethyl-3-pyridinyl)-4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 155773765
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
4-(3-methyl-5-phenylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 144615998

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine (CID 155576957) is 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine is Cc1ccc(-c2cccc(C3=NC(c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)N=C(c4ccccc4)N3)c2)c(C(C)(C)C)n1.
What is the InChIKey of 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is ZSIIYATUBSFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N4/c1-33-29-30-40(47(52-33)51(2,3)4)36-21-15-23-38(31-36)49-53-48(35-19-9-6-10-20-35)54-50(55-49)39-24-16-22-37(32-39)46-43-27-13-11-25-41(43)45(34-17-7-5-8-18-34)42-26-12-14-28-44(42)46/h5-32,50H,1-4H3,(H,53,54,55).
What are the key properties of 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 710.93 g/mol, XLogP of 12.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 155576957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).