2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran

C52H34O — CID 145470096

IUPAC2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
SMILESCc1ccc(-c2cc(C3=Cc4ccccc4C3)c3ccc4c(-c5cccc(-c6ccccc6)c5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1
InChIInChI=1S/C52H34O/c1-32-18-20-34(21-19-32)45-30-47(40-27-36-12-5-6-13-37(36)28-40)43-23-22-42-46(38-16-9-15-35(26-38)33-10-3-2-4-11-33)31-48(44-25-24-41(45)51(43)52(42)44)50-29-39-14-7-8-17-49(39)53-50/h2-27,29-31H,28H2,1H3
InChIKeyBZXUNONPQRCFAC-UHFFFAOYSA-N
MW674.84 g/mol
LogP14.40
Rot. Bonds5

About 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran

2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran (PubChem CID 145470096) has the molecular formula C52H34O and a molecular weight of 674.84 g/mol. Its IUPAC name is 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
PubChem CID145470096
Molecular FormulaC52H34O
Molecular Weight674.84 g/mol
Exact Mass674.26
IUPAC Name2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
SMILESCc1ccc(-c2cc(C3=Cc4ccccc4C3)c3ccc4c(-c5cccc(-c6ccccc6)c5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1
InChIInChI=1S/C52H34O/c1-32-18-20-34(21-19-32)45-30-47(40-27-36-12-5-6-13-37(36)28-40)43-23-22-42-46(38-16-9-15-35(26-38)33-10-3-2-4-11-33)31-48(44-25-24-41(45)51(43)52(42)44)50-29-39-14-7-8-17-49(39)53-50/h2-27,29-31H,28H2,1H3
InChIKeyBZXUNONPQRCFAC-UHFFFAOYSA-N
XLogP14.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
CID 59390467
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenyl-4-(3-phenylphenyl)aniline
CID 170398451
2-[4-(3-methylphenyl)phenyl]-1-benzofuran
CID 132966930
1,6-dinaphthalen-2-yl-3,8-bis(3-phenylphenyl)pyrene
CID 59391099
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 170526096
4-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170398268
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 170402225

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran?
The IUPAC name of 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran (CID 145470096) is 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran.
What is the SMILES notation for 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran?
The canonical SMILES for 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran is Cc1ccc(-c2cc(C3=Cc4ccccc4C3)c3ccc4c(-c5cccc(-c6ccccc6)c5)cc(-c5cc6ccccc6o5)c5ccc2c3c45)cc1.
What is the InChIKey of 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran?
The InChIKey is BZXUNONPQRCFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34O/c1-32-18-20-34(21-19-32)45-30-47(40-27-36-12-5-6-13-37(36)28-40)43-23-22-42-46(38-16-9-15-35(26-38)33-10-3-2-4-11-33)31-48(44-25-24-41(45)51(43)52(42)44)50-29-39-14-7-8-17-49(39)53-50/h2-27,29-31H,28H2,1H3.
What are the key properties of 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran?
2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran has a molecular weight of 674.84 g/mol, XLogP of 14.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran is sourced from PubChem (CID 145470096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).