7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran

C58H32O — CID 170939904

IUPAC7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)ccc1c2oc2c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21
InChIInChI=1S/C58H32O/c1-2-12-40-33(7-1)19-28-51-56-49(46-25-21-39-18-16-35-9-6-11-37-23-27-48(46)55(39)53(35)37)31-32-50(58(56)59-57(40)51)45-30-29-43(41-13-3-4-14-42(41)45)44-24-20-38-17-15-34-8-5-10-36-22-26-47(44)54(38)52(34)36/h1-32H
InChIKeyOAQWABRTBNJBMX-UHFFFAOYSA-N
MW744.89 g/mol
LogP16.69
Rot. Bonds3

About 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran

7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170939904) has the molecular formula C58H32O and a molecular weight of 744.89 g/mol. Its IUPAC name is 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170939904
Molecular FormulaC58H32O
Molecular Weight744.89 g/mol
Exact Mass744.25
IUPAC Name7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)ccc1c2oc2c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21
InChIInChI=1S/C58H32O/c1-2-12-40-33(7-1)19-28-51-56-49(46-25-21-39-18-16-35-9-6-11-37-23-27-48(46)55(39)53(35)37)31-32-50(58(56)59-57(40)51)45-30-29-43(41-13-3-4-14-42(41)45)44-24-20-38-17-15-34-8-5-10-36-22-26-47(44)54(38)52(34)36/h1-32H
InChIKeyOAQWABRTBNJBMX-UHFFFAOYSA-N
XLogP16.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 170939990
10-[4-(4-phenylnaphthalen-1-yl)phenyl]-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940190
10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940345
3,9-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940079
7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940159
10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940435
10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940386
4-phenyl-7,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939803
4-phenyl-10-pyren-1-yl-7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 170940335
10-(11,11-dimethylbenzo[a]fluoren-7-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939693
3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940121
10-(9,9-dimethylfluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939858

Frequently Asked Questions

What is the IUPAC name of 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran (CID 170939904) is 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran is c1ccc2c(c1)ccc1c2oc2c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)ccc(-c3ccc4ccc5cccc6ccc3c4c56)c21.
What is the InChIKey of 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is OAQWABRTBNJBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32O/c1-2-12-40-33(7-1)19-28-51-56-49(46-25-21-39-18-16-35-9-6-11-37-23-27-48(46)55(39)53(35)37)31-32-50(58(56)59-57(40)51)45-30-29-43(41-13-3-4-14-42(41)45)44-24-20-38-17-15-34-8-5-10-36-22-26-47(44)54(38)52(34)36/h1-32H.
What are the key properties of 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran?
7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 744.89 g/mol, XLogP of 16.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170939904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).