3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran

C48H26O — CID 170940257

IUPAC3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)c(-c4ccc6ccc7cccc8ccc4c6c78)cc4c6ccccc6oc54)c4ccc(c1)c2c34
InChIInChI=1S/C48H26O/c1-2-10-43-36(9-1)42-26-41(35-21-16-32-14-12-28-6-4-8-30-18-23-38(35)47(32)45(28)30)40-25-33(19-24-39(40)48(42)49-43)34-20-15-31-13-11-27-5-3-7-29-17-22-37(34)46(31)44(27)29/h1-26H
InChIKeyYVUTZACNTHGMSL-UHFFFAOYSA-N
MW618.74 g/mol
LogP13.87
Rot. Bonds2

About 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran

3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 170940257) has the molecular formula C48H26O and a molecular weight of 618.74 g/mol. Its IUPAC name is 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
PubChem CID170940257
Molecular FormulaC48H26O
Molecular Weight618.74 g/mol
Exact Mass618.20
IUPAC Name3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)c(-c4ccc6ccc7cccc8ccc4c6c78)cc4c6ccccc6oc54)c4ccc(c1)c2c34
InChIInChI=1S/C48H26O/c1-2-10-43-36(9-1)42-26-41(35-21-16-32-14-12-28-6-4-8-30-18-23-38(35)47(32)45(28)30)40-25-33(19-24-39(40)48(42)49-43)34-20-15-31-13-11-27-5-3-7-29-17-22-37(34)46(31)44(27)29/h1-26H
InChIKeyYVUTZACNTHGMSL-UHFFFAOYSA-N
XLogP13.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 513.87
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

8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 170104818
4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303139
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303206
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437

Frequently Asked Questions

What is the IUPAC name of 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran (CID 170940257) is 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran is c1cc2ccc3ccc(-c4ccc5c(c4)c(-c4ccc6ccc7cccc8ccc4c6c78)cc4c6ccccc6oc54)c4ccc(c1)c2c34.
What is the InChIKey of 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is YVUTZACNTHGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26O/c1-2-10-43-36(9-1)42-26-41(35-21-16-32-14-12-28-6-4-8-30-18-23-38(35)47(32)45(28)30)40-25-33(19-24-39(40)48(42)49-43)34-20-15-31-13-11-27-5-3-7-29-17-22-37(34)46(31)44(27)29/h1-26H.
What are the key properties of 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran?
3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 618.74 g/mol, XLogP of 13.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).