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

C46H26O — CID 170939782

IUPAC1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc(-c2cccc4c2ccc2ccccc24)c13
InChIInChI=1S/C46H26O/c1-2-9-32-25-42-41(23-31(32)8-1)46-40(37-14-6-13-36-34-12-4-3-7-27(34)17-21-38(36)37)24-33(26-43(46)47-42)35-20-18-30-16-15-28-10-5-11-29-19-22-39(35)45(30)44(28)29/h1-26H
InChIKeyILZSDZSFHDIMRX-UHFFFAOYSA-N
MW594.71 g/mol
LogP13.28
Rot. Bonds2

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

1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170939782) has the molecular formula C46H26O and a molecular weight of 594.71 g/mol. Its IUPAC name is 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170939782
Molecular FormulaC46H26O
Molecular Weight594.71 g/mol
Exact Mass594.20
IUPAC Name1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc(-c2cccc4c2ccc2ccccc24)c13
InChIInChI=1S/C46H26O/c1-2-9-32-25-42-41(23-31(32)8-1)46-40(37-14-6-13-36-34-12-4-3-7-27(34)17-21-38(36)37)24-33(26-43(46)47-42)35-20-18-30-16-15-28-10-5-11-29-19-22-39(35)45(30)44(28)29/h1-26H
InChIKeyILZSDZSFHDIMRX-UHFFFAOYSA-N
XLogP13.28
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 513.28
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

3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939800
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
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
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
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934
4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940142

Frequently Asked Questions

What is the IUPAC name of 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170939782) is 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc(-c2cccc4c2ccc2ccccc24)c13.
What is the InChIKey of 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is ILZSDZSFHDIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O/c1-2-9-32-25-42-41(23-31(32)8-1)46-40(37-14-6-13-36-34-12-4-3-7-27(34)17-21-38(36)37)24-33(26-43(46)47-42)35-20-18-30-16-15-28-10-5-11-29-19-22-39(35)45(30)44(28)29/h1-26H.
What are the key properties of 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 594.71 g/mol, XLogP of 13.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170939782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).