2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

C27H23N3 — CID 176627975

IUPAC2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESCC(C)(C)c1nc(-c2ccccc2)nc(-c2ccc3ccc4ccccc4c3c2)n1
InChIInChI=1S/C27H23N3/c1-27(2,3)26-29-24(20-10-5-4-6-11-20)28-25(30-26)21-16-15-19-14-13-18-9-7-8-12-22(18)23(19)17-21/h4-17H,1-3H3
InChIKeyXDWFYZZEILKSSQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.81
Rot. Bonds2

About 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 176627975) has the molecular formula C27H23N3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
PubChem CID176627975
Molecular FormulaC27H23N3
Molecular Weight389.50 g/mol
Exact Mass389.19
IUPAC Name2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESCC(C)(C)c1nc(-c2ccccc2)nc(-c2ccc3ccc4ccccc4c3c2)n1
InChIInChI=1S/C27H23N3/c1-27(2,3)26-29-24(20-10-5-4-6-11-20)28-25(30-26)21-16-15-19-14-13-18-9-7-8-12-22(18)23(19)17-21/h4-17H,1-3H3
InChIKeyXDWFYZZEILKSSQ-UHFFFAOYSA-N
XLogP6.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-phenanthren-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176627416
2-tert-butyl-4-phenyl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 168803765
2,4-ditert-butyl-6-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 176843132
2-(6-phenanthren-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170179950
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-tert-butyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252344
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2-tert-butyl-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168803489
2-tert-butyl-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 176647044
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028
2-tert-butyl-4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113268
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 176627975) is 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is CC(C)(C)c1nc(-c2ccccc2)nc(-c2ccc3ccc4ccccc4c3c2)n1.
What is the InChIKey of 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The InChIKey is XDWFYZZEILKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3/c1-27(2,3)26-29-24(20-10-5-4-6-11-20)28-25(30-26)21-16-15-19-14-13-18-9-7-8-12-22(18)23(19)17-21/h4-17H,1-3H3.
What are the key properties of 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 389.50 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176627975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).