2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole

C123H78FN5O3 — CID 158424208

IUPAC2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole
SMILESCc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5nc6cc(-c7cccc(F)c7)ccc6o5)c5ccc2c3c45)cc1.Cc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5nc6cc(-c7cccc8ccccc78)ccc6o5)c5ccc2c3c45)cc1.c1ccc2oc(-c3cc(-c4ccncc4)c4ccc5ccc(-c6ccncc6)c6ccc3c4c56)nc2c1
InChIInChI=1S/C47H31NO.C43H28FNO.C33H19N3O/c1-28-10-14-31(15-11-28)37-21-18-33-19-22-39-41(32-16-12-29(2)13-17-32)27-42(40-24-23-38(37)45(33)46(39)40)47-48-43-26-34(20-25-44(43)49-47)36-9-5-7-30-6-3-4-8-35(30)36;1-25-6-10-27(11-7-25)33-17-14-29-15-18-35-37(28-12-8-26(2)9-13-28)24-38(36-20-19-34(33)41(29)42(35)36)43-45-39-23-31(16-21-40(39)46-43)30-4-3-5-32(44)22-30;1-2-4-30-29(3-1)36-33(37-30)28-19-27(21-13-17-35-18-14-21)25-8-6-22-5-7-23(20-11-15-34-16-12-20)24-9-10-26(28)32(25)31(22)24/h3-27H,1-2H3;3-24H,1-2H3;1-19H
InChIKeyHAVURLOEWGSDLB-UHFFFAOYSA-N
MW1693.01 g/mol
LogP33.83
Rot. Bonds11

About 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole

2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole (PubChem CID 158424208) has the molecular formula C123H78FN5O3 and a molecular weight of 1693.01 g/mol. Its IUPAC name is 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole
PubChem CID158424208
Molecular FormulaC123H78FN5O3
Molecular Weight1693.01 g/mol
Exact Mass1691.61
IUPAC Name2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole
SMILESCc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5nc6cc(-c7cccc(F)c7)ccc6o5)c5ccc2c3c45)cc1.Cc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5nc6cc(-c7cccc8ccccc78)ccc6o5)c5ccc2c3c45)cc1.c1ccc2oc(-c3cc(-c4ccncc4)c4ccc5ccc(-c6ccncc6)c6ccc3c4c56)nc2c1
InChIInChI=1S/C47H31NO.C43H28FNO.C33H19N3O/c1-28-10-14-31(15-11-28)37-21-18-33-19-22-39-41(32-16-12-29(2)13-17-32)27-42(40-24-23-38(37)45(33)46(39)40)47-48-43-26-34(20-25-44(43)49-47)36-9-5-7-30-6-3-4-8-35(30)36;1-25-6-10-27(11-7-25)33-17-14-29-15-18-35-37(28-12-8-26(2)9-13-28)24-38(36-20-19-34(33)41(29)42(35)36)43-45-39-23-31(16-21-40(39)46-43)30-4-3-5-32(44)22-30;1-2-4-30-29(3-1)36-33(37-30)28-19-27(21-13-17-35-18-14-21)25-8-6-22-5-7-23(20-11-15-34-16-12-20)24-9-10-26(28)32(25)31(22)24/h3-27H,1-2H3;3-24H,1-2H3;1-19H
InChIKeyHAVURLOEWGSDLB-UHFFFAOYSA-N
XLogP33.83
TPSA103.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001693.01
LogP ≤ 533.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluorescent brightener 367
CID 78769
N-[3-(1,3-benzoxazol-2-yl)-5-(1H-indol-4-yl)phenyl]acetamide
CID 15603614
5-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-2-phenyl-1,3-benzoxazole
CID 74538932
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821
2-Pyridin-3-yl-5-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)methyl]-1,3-benzoxazole
CID 646606
2-(Pyridin-4-YL)-5-{[2-(pyridin-4-YL)-1,3-benzoxazol-5-YL]methyl}-1,3-benzoxazole
CID 646681
5-[Ethyl(methoxy)phosphoryl]-2-isoquinolin-6-yl-1,3-benzoxazole
CID 156015890
6-[Ethyl(methoxy)phosphoryl]-2-isoquinolin-6-yl-1,3-benzoxazole
CID 156019900
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902
Benzoxazole, 2,2a(2)-(1,2-ethenediyldi-4,1-phenylene)bis[5-ethyl-
CID 78410911
2-Benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 90668306

Frequently Asked Questions

What is the IUPAC name of 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole (CID 158424208) is 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole is Cc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5nc6cc(-c7cccc(F)c7)ccc6o5)c5ccc2c3c45)cc1.Cc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5nc6cc(-c7cccc8ccccc78)ccc6o5)c5ccc2c3c45)cc1.c1ccc2oc(-c3cc(-c4ccncc4)c4ccc5ccc(-c6ccncc6)c6ccc3c4c56)nc2c1.
What is the InChIKey of 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole?
The InChIKey is HAVURLOEWGSDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31NO.C43H28FNO.C33H19N3O/c1-28-10-14-31(15-11-28)37-21-18-33-19-22-39-41(32-16-12-29(2)13-17-32)27-42(40-24-23-38(37)45(33)46(39)40)47-48-43-26-34(20-25-44(43)49-47)36-9-5-7-30-6-3-4-8-35(30)36;1-25-6-10-27(11-7-25)33-17-14-29-15-18-35-37(28-12-8-26(2)9-13-28)24-38(36-20-19-34(33)41(29)42(35)36)43-45-39-23-31(16-21-40(39)46-43)30-4-3-5-32(44)22-30;1-2-4-30-29(3-1)36-33(37-30)28-19-27(21-13-17-35-18-14-21)25-8-6-22-5-7-23(20-11-15-34-16-12-20)24-9-10-26(28)32(25)31(22)24/h3-27H,1-2H3;3-24H,1-2H3;1-19H.
What are the key properties of 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole?
2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole has a molecular weight of 1693.01 g/mol, XLogP of 33.83, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole;2-[3,8-bis(4-methylphenyl)pyren-1-yl]-5-naphthalen-1-yl-1,3-benzoxazole;2-(3,8-dipyridin-4-ylpyren-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 158424208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).