3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole

C46H29N3 — CID 90362599

IUPAC3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole
SMILESc1ccc(-c2cc3ccc4cc(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)c6ccccc56)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C46H29N3/c1-4-12-30(13-5-1)36-26-32-20-22-34-28-37(29-35-23-21-33(27-36)43(32)44(34)35)39-24-25-42(41-19-11-10-18-40(39)41)46-48-47-45(31-14-6-2-7-15-31)49(46)38-16-8-3-9-17-38/h1-29H
InChIKeyDEGGQGYWYGNZHV-UHFFFAOYSA-N
MW623.76 g/mol
LogP11.99
Rot. Bonds5

About 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole

3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole (PubChem CID 90362599) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole
PubChem CID90362599
Molecular FormulaC46H29N3
Molecular Weight623.76 g/mol
Exact Mass623.24
IUPAC Name3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole
SMILESc1ccc(-c2cc3ccc4cc(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)c6ccccc56)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C46H29N3/c1-4-12-30(13-5-1)36-26-32-20-22-34-28-37(29-35-23-21-33(27-36)43(32)44(34)35)39-24-25-42(41-19-11-10-18-40(39)41)46-48-47-45(31-14-6-2-7-15-31)49(46)38-16-8-3-9-17-38/h1-29H
InChIKeyDEGGQGYWYGNZHV-UHFFFAOYSA-N
XLogP11.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 511.99
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

3-naphthalen-1-yl-10,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123267685
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
4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole
CID 142701553
4-[2-[2-[4-[5-(4-naphthalen-2-ylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59501483
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
15-(3,5-diphenylphenyl)-N,N-diphenyl-10-[4-(N-phenylanilino)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine
CID 90125587
3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole
CID 58963321
9-[4-[4-phenyl-5-(2-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]carbazole
CID 59845028
N,N-diphenyl-4-[2-[2-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]phenyl]phenyl]aniline
CID 59501541
N-[4-[2-[2-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59501492
9-phenyl-4-[3-phenyl-5-(4-pyren-2-ylphenyl)phenyl]carbazole
CID 90126083
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole?
The IUPAC name of 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole (CID 90362599) is 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole?
The canonical SMILES for 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole is c1ccc(-c2cc3ccc4cc(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)c6ccccc56)cc5ccc(c2)c3c45)cc1.
What is the InChIKey of 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole?
The InChIKey is DEGGQGYWYGNZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-4-12-30(13-5-1)36-26-32-20-22-34-28-37(29-35-23-21-33(27-36)43(32)44(34)35)39-24-25-42(41-19-11-10-18-40(39)41)46-48-47-45(31-14-6-2-7-15-31)49(46)38-16-8-3-9-17-38/h1-29H.
What are the key properties of 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole?
3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole has a molecular weight of 623.76 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5-[4-(7-phenylpyren-2-yl)naphthalen-1-yl]-1,2,4-triazole is sourced from PubChem (CID 90362599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).