3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole

C119H75N13 — CID 162088140

IUPAC3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc4ccc5c(-c6ccccn6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc4ccc5c(-c6nnc(-c7ccccc7)n6-c6ccccc6)ccc6ccc3c4c65)n2-c2ccccc2)cc1
InChIInChI=1S/C44H28N6.C40H25N3.C35H22N4/c1-5-13-31(14-6-1)41-45-47-43(49(41)33-17-9-3-10-18-33)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)44-48-46-42(32-15-7-2-8-16-32)50(44)34-19-11-4-12-20-34;1-3-10-29(11-4-1)39-41-42-40(43(39)32-13-5-2-6-14-32)36-24-20-28-18-22-34-33(21-17-27-19-23-35(36)38(28)37(27)34)31-16-15-26-9-7-8-12-30(26)25-31;1-3-9-25(10-4-1)34-37-38-35(39(34)26-11-5-2-6-12-26)30-21-17-24-15-19-28-27(31-13-7-8-22-36-31)18-14-23-16-20-29(30)33(24)32(23)28/h1-28H;1-25H;1-22H
InChIKeyZDFYBJMDHQLWPR-UHFFFAOYSA-N
MW1687.00 g/mol
LogP29.29
Rot. Bonds14

About 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole

3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole (PubChem CID 162088140) has the molecular formula C119H75N13 and a molecular weight of 1687.00 g/mol. Its IUPAC name is 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole
PubChem CID162088140
Molecular FormulaC119H75N13
Molecular Weight1687.00 g/mol
Exact Mass1685.63
IUPAC Name3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc4ccc5c(-c6ccccn6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc4ccc5c(-c6nnc(-c7ccccc7)n6-c6ccccc6)ccc6ccc3c4c65)n2-c2ccccc2)cc1
InChIInChI=1S/C44H28N6.C40H25N3.C35H22N4/c1-5-13-31(14-6-1)41-45-47-43(49(41)33-17-9-3-10-18-33)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)44-48-46-42(32-15-7-2-8-16-32)50(44)34-19-11-4-12-20-34;1-3-10-29(11-4-1)39-41-42-40(43(39)32-13-5-2-6-14-32)36-24-20-28-18-22-34-33(21-17-27-19-23-35(36)38(28)37(27)34)31-16-15-26-9-7-8-12-30(26)25-31;1-3-9-25(10-4-1)34-37-38-35(39(34)26-11-5-2-6-12-26)30-21-17-24-15-19-28-27(31-13-7-8-22-36-31)18-14-23-16-20-29(30)33(24)32(23)28/h1-28H;1-25H;1-22H
InChIKeyZDFYBJMDHQLWPR-UHFFFAOYSA-N
XLogP29.29
TPSA135.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.00
LogP ≤ 529.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole with MolForge

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Related Compounds

2-(6-naphthalen-2-ylpyren-1-yl)pyridine
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4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole
CID 161383522
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2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
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6-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]quinoline
CID 144554033
N-[4-[2-[2-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
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9-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-(8-naphthalen-2-ylpyren-1-yl)phenyl]carbazole;9-[3-(6-phenylpyren-1-yl)phenyl]carbazole
CID 160792996
4-[2-[2-[4-[5-(4-naphthalen-2-ylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
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4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole (CID 162088140) is 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc4ccc5c(-c6ccccn6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc4ccc5c(-c6nnc(-c7ccccc7)n6-c6ccccc6)ccc6ccc3c4c65)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole?
The InChIKey is ZDFYBJMDHQLWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6.C40H25N3.C35H22N4/c1-5-13-31(14-6-1)41-45-47-43(49(41)33-17-9-3-10-18-33)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)44-48-46-42(32-15-7-2-8-16-32)50(44)34-19-11-4-12-20-34;1-3-10-29(11-4-1)39-41-42-40(43(39)32-13-5-2-6-14-32)36-24-20-28-18-22-34-33(21-17-27-19-23-35(36)38(28)37(27)34)31-16-15-26-9-7-8-12-30(26)25-31;1-3-9-25(10-4-1)34-37-38-35(39(34)26-11-5-2-6-12-26)30-21-17-24-15-19-28-27(31-13-7-8-22-36-31)18-14-23-16-20-29(30)33(24)32(23)28/h1-28H;1-25H;1-22H.
What are the key properties of 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole?
3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole has a molecular weight of 1687.00 g/mol, XLogP of 29.29, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]-4,5-diphenyl-1,2,4-triazole;2-[6-(4,5-diphenyl-1,2,4-triazol-3-yl)pyren-1-yl]pyridine;3-(6-naphthalen-2-ylpyren-1-yl)-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 162088140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).