2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C42H24O — CID 170940252

IUPAC2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4ccc5cccc6ccc2c4c56)cc(-c2cccc4ccccc24)cc13
InChIInChI=1S/C42H24O/c1-2-9-30-24-39-36(21-29(30)8-1)38-23-31(33-14-6-10-25-7-3-4-13-32(25)33)22-37(42(38)43-39)34-19-17-28-16-15-26-11-5-12-27-18-20-35(34)41(28)40(26)27/h1-24H
InChIKeyXBKMJCCEYBNPAC-UHFFFAOYSA-N
MW544.65 g/mol
LogP12.12
Rot. Bonds2

About 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran

2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170940252) has the molecular formula C42H24O and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170940252
Molecular FormulaC42H24O
Molecular Weight544.65 g/mol
Exact Mass544.18
IUPAC Name2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4ccc5cccc6ccc2c4c56)cc(-c2cccc4ccccc24)cc13
InChIInChI=1S/C42H24O/c1-2-9-30-24-39-36(21-29(30)8-1)38-23-31(33-14-6-10-25-7-3-4-13-32(25)33)22-37(42(38)43-39)34-19-17-28-16-15-26-11-5-12-27-18-20-35(34)41(28)40(26)27/h1-24H
InChIKeyXBKMJCCEYBNPAC-UHFFFAOYSA-N
XLogP12.12
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 512.12
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[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939783
8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170940452
1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934
4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940134
6,8-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170939933
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
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
8,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940136
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170939688

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170940252) is 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1c(-c2ccc4ccc5cccc6ccc2c4c56)cc(-c2cccc4ccccc24)cc13.
What is the InChIKey of 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is XBKMJCCEYBNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24O/c1-2-9-30-24-39-36(21-29(30)8-1)38-23-31(33-14-6-10-25-7-3-4-13-32(25)33)22-37(42(38)43-39)34-19-17-28-16-15-26-11-5-12-27-18-20-35(34)41(28)40(26)27/h1-24H.
What are the key properties of 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 544.65 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).