2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran

C46H30O4 — CID 59390327

IUPAC2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
SMILESCOc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5ccc(OC)cc5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1
InChIInChI=1S/C46H30O4/c1-47-31-15-11-27(12-16-31)37-25-39(43-23-29-7-3-5-9-41(29)49-43)35-22-20-34-38(28-13-17-32(48-2)18-14-28)26-40(36-21-19-33(37)45(35)46(34)36)44-24-30-8-4-6-10-42(30)50-44/h3-26H,1-2H3
InChIKeySMVHWBPDTMZAKK-UHFFFAOYSA-N
MW646.74 g/mol
LogP12.76
Rot. Bonds6

About 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran

2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran (PubChem CID 59390327) has the molecular formula C46H30O4 and a molecular weight of 646.74 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
PubChem CID59390327
Molecular FormulaC46H30O4
Molecular Weight646.74 g/mol
Exact Mass646.21
IUPAC Name2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
SMILESCOc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5ccc(OC)cc5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1
InChIInChI=1S/C46H30O4/c1-47-31-15-11-27(12-16-31)37-25-39(43-23-29-7-3-5-9-41(29)49-43)35-22-20-34-38(28-13-17-32(48-2)18-14-28)26-40(36-21-19-33(37)45(35)46(34)36)44-24-30-8-4-6-10-42(30)50-44/h3-26H,1-2H3
InChIKeySMVHWBPDTMZAKK-UHFFFAOYSA-N
XLogP12.76
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran 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

2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
CID 59390467
2-(2-ethynyl-4-methoxyphenyl)-1-benzofuran
CID 122232359
2-pyren-1-yl-1-benzofuran
CID 59390386
2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
CID 145470096
4-(1-benzofuran-2-yl)-6-(4-methoxyphenyl)pyrimidin-2-amine
CID 11381541
2-(4-methoxyphenyl)indeno[2,1-b]pyran
CID 822916

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran (CID 59390327) is 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran is COc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5ccc(OC)cc5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran?
The InChIKey is SMVHWBPDTMZAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30O4/c1-47-31-15-11-27(12-16-31)37-25-39(43-23-29-7-3-5-9-41(29)49-43)35-22-20-34-38(28-13-17-32(48-2)18-14-28)26-40(36-21-19-33(37)45(35)46(34)36)44-24-30-8-4-6-10-42(30)50-44/h3-26H,1-2H3.
What are the key properties of 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran?
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran has a molecular weight of 646.74 g/mol, XLogP of 12.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran is sourced from PubChem (CID 59390327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).