4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran

C180H103N3O8S3 — CID 162234485

IUPAC4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran
SMILESCc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5ccccc5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1.c1ccc2oc(-c3cc(-c4cc5ccccc5s4)c4ccc5c(-c6cc7ccccc7s6)cc(-c6cc7ccccc7s6)c6ccc3c4c65)cc2c1.c1ccc2oc(-c3cc(-c4cncc5ccccc45)c4ccc5c(-c6cncc7ccccc67)cc(-c6cncc7ccccc67)c6ccc3c4c65)cc2c1.c1coc(-c2cc(-c3ccco3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5ccco5)c5ccc2c3c54)c1
InChIInChI=1S/C51H29N3O.C48H26OS3.C45H28O2.C36H20O4/c1-5-13-34-31(10-1)24-52-27-45(34)41-22-42(46-28-53-25-32-11-2-6-14-35(32)46)38-19-20-40-44(49-21-30-9-4-8-16-48(30)55-49)23-43(39-18-17-37(41)50(38)51(39)40)47-29-54-26-33-12-3-7-15-36(33)47;1-5-13-39-27(9-1)21-40(49-39)35-25-36(44-22-28-10-2-6-14-41(28)50-44)32-19-20-34-38(46-24-30-12-4-8-16-43(30)52-46)26-37(33-18-17-31(35)47(32)48(33)34)45-23-29-11-3-7-15-42(29)51-45;1-27-15-17-29(18-16-27)37-26-39(43-24-31-12-6-8-14-41(31)47-43)35-21-19-32-36(28-9-3-2-4-10-28)25-38(34-22-20-33(37)45(35)44(32)34)42-23-30-11-5-7-13-40(30)46-42;1-2-7-30-21(6-1)18-34(40-30)29-20-28(33-10-5-17-39-33)24-12-11-22-26(31-8-3-15-37-31)19-27(32-9-4-16-38-32)23-13-14-25(29)36(24)35(22)23/h1-29H;1-26H;2-26H,1H3;1-20H
InChIKeyZVWNDOMDZLFKJP-UHFFFAOYSA-N
MW2532.02 g/mol
LogP53.12
Rot. Bonds16

About 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran

4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran (PubChem CID 162234485) has the molecular formula C180H103N3O8S3 and a molecular weight of 2532.02 g/mol. Its IUPAC name is 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran.

Molecular Properties

Compound Name4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran
PubChem CID162234485
Molecular FormulaC180H103N3O8S3
Molecular Weight2532.02 g/mol
Exact Mass2529.69
IUPAC Name4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran
SMILESCc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5ccccc5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1.c1ccc2oc(-c3cc(-c4cc5ccccc5s4)c4ccc5c(-c6cc7ccccc7s6)cc(-c6cc7ccccc7s6)c6ccc3c4c65)cc2c1.c1ccc2oc(-c3cc(-c4cncc5ccccc45)c4ccc5c(-c6cncc7ccccc67)cc(-c6cncc7ccccc67)c6ccc3c4c65)cc2c1.c1coc(-c2cc(-c3ccco3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5ccco5)c5ccc2c3c54)c1
InChIInChI=1S/C51H29N3O.C48H26OS3.C45H28O2.C36H20O4/c1-5-13-34-31(10-1)24-52-27-45(34)41-22-42(46-28-53-25-32-11-2-6-14-35(32)46)38-19-20-40-44(49-21-30-9-4-8-16-48(30)55-49)23-43(39-18-17-37(41)50(38)51(39)40)47-29-54-26-33-12-3-7-15-36(33)47;1-5-13-39-27(9-1)21-40(49-39)35-25-36(44-22-28-10-2-6-14-41(28)50-44)32-19-20-34-38(46-24-30-12-4-8-16-43(30)52-46)26-37(33-18-17-31(35)47(32)48(33)34)45-23-29-11-3-7-15-42(29)51-45;1-27-15-17-29(18-16-27)37-26-39(43-24-31-12-6-8-14-41(31)47-43)35-21-19-32-36(28-9-3-2-4-10-28)25-38(34-22-20-33(37)45(35)44(32)34)42-23-30-11-5-7-13-40(30)46-42;1-2-7-30-21(6-1)18-34(40-30)29-20-28(33-10-5-17-39-33)24-12-11-22-26(31-8-3-15-37-31)19-27(32-9-4-16-38-32)23-13-14-25(29)36(24)35(22)23/h1-29H;1-26H;2-26H,1H3;1-20H
InChIKeyZVWNDOMDZLFKJP-UHFFFAOYSA-N
XLogP53.12
TPSA143.79 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002532.02
LogP ≤ 553.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran with MolForge

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Related Compounds

2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
CID 145470096
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
CID 59390467
5-[5-[4-(1-benzofuran-2-yl)phenyl]furan-2-yl]-2-(1-benzothiophen-2-yl)phenol;ethane
CID 143851118
4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
CID 59390459
2-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-naphthalen-1-ylphenyl)furan
CID 143850854
2-(5-methylthiophen-2-yl)-1-benzofuran
CID 24744243
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
CID 177473351
N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline;N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline;4-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 158392817

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran?
The IUPAC name of 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran (CID 162234485) is 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran.
What is the SMILES notation for 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran?
The canonical SMILES for 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran is Cc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5ccccc5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1.c1ccc2oc(-c3cc(-c4cc5ccccc5s4)c4ccc5c(-c6cc7ccccc7s6)cc(-c6cc7ccccc7s6)c6ccc3c4c65)cc2c1.c1ccc2oc(-c3cc(-c4cncc5ccccc45)c4ccc5c(-c6cncc7ccccc67)cc(-c6cncc7ccccc67)c6ccc3c4c65)cc2c1.c1coc(-c2cc(-c3ccco3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5ccco5)c5ccc2c3c54)c1.
What is the InChIKey of 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran?
The InChIKey is ZVWNDOMDZLFKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O.C48H26OS3.C45H28O2.C36H20O4/c1-5-13-34-31(10-1)24-52-27-45(34)41-22-42(46-28-53-25-32-11-2-6-14-35(32)46)38-19-20-40-44(49-21-30-9-4-8-16-48(30)55-49)23-43(39-18-17-37(41)50(38)51(39)40)47-29-54-26-33-12-3-7-15-36(33)47;1-5-13-39-27(9-1)21-40(49-39)35-25-36(44-22-28-10-2-6-14-41(28)50-44)32-19-20-34-38(46-24-30-12-4-8-16-43(30)52-46)26-37(33-18-17-31(35)47(32)48(33)34)45-23-29-11-3-7-15-42(29)51-45;1-27-15-17-29(18-16-27)37-26-39(43-24-31-12-6-8-14-41(31)47-43)35-21-19-32-36(28-9-3-2-4-10-28)25-38(34-22-20-33(37)45(35)44(32)34)42-23-30-11-5-7-13-40(30)46-42;1-2-7-30-21(6-1)18-34(40-30)29-20-28(33-10-5-17-39-33)24-12-11-22-26(31-8-3-15-37-31)19-27(32-9-4-16-38-32)23-13-14-25(29)36(24)35(22)23/h1-29H;1-26H;2-26H,1H3;1-20H.
What are the key properties of 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran?
4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran has a molecular weight of 2532.02 g/mol, XLogP of 53.12, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran is sourced from PubChem (CID 162234485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).