9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran

C54H32O — CID 170940142

IUPAC9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5cc(-c6ccc(-c7cccc8ccccc78)cc6)cc6oc7c8ccccc8ccc7c56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H32O/c1-2-9-34(10-3-1)43-26-22-38-25-29-47-45(27-23-39-24-28-46(43)51(38)52(39)47)49-31-40(32-50-53(49)48-30-21-36-12-5-7-15-44(36)54(48)55-50)33-17-19-37(20-18-33)42-16-8-13-35-11-4-6-14-41(35)42/h1-32H
InChIKeyDCYXDUMGXHJHJO-UHFFFAOYSA-N
MW696.85 g/mol
LogP15.46
Rot. Bonds4

About 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran

9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170940142) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170940142
Molecular FormulaC54H32O
Molecular Weight696.85 g/mol
Exact Mass696.25
IUPAC Name9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5cc(-c6ccc(-c7cccc8ccccc78)cc6)cc6oc7c8ccccc8ccc7c56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H32O/c1-2-9-34(10-3-1)43-26-22-38-25-29-47-45(27-23-39-24-28-46(43)51(38)52(39)47)49-31-40(32-50-53(49)48-30-21-36-12-5-7-15-44(36)54(48)55-50)33-17-19-37(20-18-33)42-16-8-13-35-11-4-6-14-41(35)42/h1-32H
InChIKeyDCYXDUMGXHJHJO-UHFFFAOYSA-N
XLogP15.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 515.46
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

9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566
10-[4-(4-phenylnaphthalen-1-yl)phenyl]-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940190
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934
7-phenylnaphtho[1,2-b][1]benzofuran
CID 166938823
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
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
4-phenyl-10-pyren-1-yl-7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 170940335
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 155205375
7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;7-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;7-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;8-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;9-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 165111131

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran (CID 170940142) is 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran is c1ccc(-c2ccc3ccc4c(-c5cc(-c6ccc(-c7cccc8ccccc78)cc6)cc6oc7c8ccccc8ccc7c56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is DCYXDUMGXHJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-2-9-34(10-3-1)43-26-22-38-25-29-47-45(27-23-39-24-28-46(43)51(38)52(39)47)49-31-40(32-50-53(49)48-30-21-36-12-5-7-15-44(36)54(48)55-50)33-17-19-37(20-18-33)42-16-8-13-35-11-4-6-14-41(35)42/h1-32H.
What are the key properties of 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran?
9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 696.85 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).