3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole

C145H92N8O2S — CID 157285053

About 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole

3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 157285053) has the molecular formula C145H92N8O2S and a molecular weight of 2010.45 g/mol. Its IUPAC name is 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 157285053
• Molecular Formula: C145H92N8O2S
• Molecular Weight: 2010.45 g/mol
• Exact Mass: 2008.71
• IUPAC Name: 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole
• SMILES: CC(C)(C)c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)cc5)cc5ccc(c2)c3c45)cc1.[C-]#[N+]c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc5ccc(c2)c3c45)cc1.c1cc2ccc3cc(-c4ccc(-c5nc6ccccc6o5)cc4)cc4ccc(c1)c2c34.c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cc5ccc(c2)c3c45)nc1
• InChI: InChI=1S/C46H35N3.C36H20N2O.C34H20N2S.C29H17NO/c1-46(2,3)40-24-22-31(23-25-40)39-28-36-20-18-34-26-38(27-35-19-21-37(29-39)43(36)42(34)35)30-14-16-33(17-15-30)45-48-47-44(32-10-6-4-7-11-32)49(45)41-12-8-5-9-13-41;1-37-31-16-14-23(15-17-31)30-20-27-12-10-25-18-29(19-26-11-13-28(21-30)35(27)34(25)26)22-6-8-24(9-7-22)36-38-32-4-2-3-5-33(32)39-36;1-2-7-31-30(6-1)36-34(37-31)22-10-8-21(9-11-22)27-17-23-12-14-25-19-28(29-5-3-4-16-35-29)20-26-15-13-24(18-27)32(23)33(25)26;1-2-7-26-25(6-1)30-29(31-26)21-12-8-18(9-13-21)24-16-22-14-10-19-4-3-5-20-11-15-23(17-24)28(22)27(19)20/h4-29H,1-3H3;2-21H;1-20H;1-17H
• InChIKey: BACYPWVXZSKKJF-UHFFFAOYSA-N
• XLogP: 40.06
• TPSA: 112.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2010.45
LogP ≤ 5	40.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole (CID 157285053) is 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole is CC(C)(C)c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)cc5)cc5ccc(c2)c3c45)cc1.[C-]#[N+]c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc5ccc(c2)c3c45)cc1.c1cc2ccc3cc(-c4ccc(-c5nc6ccccc6o5)cc4)cc4ccc(c1)c2c34.c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)cc5ccc(c2)c3c45)nc1.

What is the InChIKey of 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole?

The InChIKey is BACYPWVXZSKKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3.C36H20N2O.C34H20N2S.C29H17NO/c1-46(2,3)40-24-22-31(23-25-40)39-28-36-20-18-34-26-38(27-35-19-21-37(29-39)43(36)42(34)35)30-14-16-33(17-15-30)45-48-47-44(32-10-6-4-7-11-32)49(45)41-12-8-5-9-13-41;1-37-31-16-14-23(15-17-31)30-20-27-12-10-25-18-29(19-26-11-13-28(21-30)35(27)34(25)26)22-6-8-24(9-7-22)36-38-32-4-2-3-5-33(32)39-36;1-2-7-31-30(6-1)36-34(37-31)22-10-8-21(9-11-22)27-17-23-12-14-25-19-28(29-5-3-4-16-35-29)20-26-15-13-24(18-27)32(23)33(25)26;1-2-7-26-25(6-1)30-29(31-26)21-12-8-18(9-13-21)24-16-22-14-10-19-4-3-5-20-11-15-23(17-24)28(22)27(19)20/h4-29H,1-3H3;2-21H;1-20H;1-17H.

What are the key properties of 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole?

3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 2010.45 g/mol, XLogP of 40.06, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(4-tert-butylphenyl)pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;2-[4-[7-(4-isocyanophenyl)pyren-2-yl]phenyl]-1,3-benzoxazole;2-(4-pyren-2-ylphenyl)-1,3-benzoxazole;2-[4-(7-pyridin-2-ylpyren-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 157285053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).