4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran

C54H32O — CID 170939934

IUPAC4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)c6oc7cc8ccccc8cc7c56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H32O/c1-2-9-33(10-3-1)43-25-21-37-24-28-47-45(26-22-38-23-27-46(43)51(37)52(38)47)48-30-29-44(54-53(48)49-31-39-12-4-5-13-40(39)32-50(49)55-54)36-19-17-35(18-20-36)42-16-8-14-34-11-6-7-15-41(34)42/h1-32H
InChIKeyVNYVLKMTTJWCLB-UHFFFAOYSA-N
MW696.85 g/mol
LogP15.46
Rot. Bonds4

About 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran

4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 170939934) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
PubChem CID170939934
Molecular FormulaC54H32O
Molecular Weight696.85 g/mol
Exact Mass696.25
IUPAC Name4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)c6oc7cc8ccccc8cc7c56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H32O/c1-2-9-33(10-3-1)43-25-21-37-24-28-47-45(26-22-38-23-27-46(43)51(37)52(38)47)48-30-29-44(54-53(48)49-31-39-12-4-5-13-40(39)32-50(49)55-54)36-19-17-35(18-20-36)42-16-8-14-34-11-6-7-15-41(34)42/h1-32H
InChIKeyVNYVLKMTTJWCLB-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

4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940016
2-[4-[1-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169294627
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
2-dibenzofuran-2-yl-8-pyren-1-yldibenzofuran;4-dibenzofuran-2-yl-1-pyren-1-yldibenzofuran;2-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;2-(5-pyren-1-ylnaphthalen-1-yl)dibenzofuran;1-(3-pyren-1-ylphenyl)naphtho[2,3-b][1]benzofuran;7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 160824717
4-naphthalen-2-yl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 174168113
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
10-naphthalen-2-yl-4-phenyl-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940014
2,4-dinaphthalen-1-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 163440305
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
10-[4-(4-phenylnaphthalen-1-yl)phenyl]-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940190
4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170940401
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran (CID 170939934) is 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran is c1ccc(-c2ccc3ccc4c(-c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)c6oc7cc8ccccc8cc7c56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran?
The InChIKey is VNYVLKMTTJWCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-2-9-33(10-3-1)43-25-21-37-24-28-47-45(26-22-38-23-27-46(43)51(37)52(38)47)48-30-29-44(54-53(48)49-31-39-12-4-5-13-40(39)32-50(49)55-54)36-19-17-35(18-20-36)42-16-8-14-34-11-6-7-15-41(34)42/h1-32H.
What are the key properties of 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran?
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-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 4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170939934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).