8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran

C46H26O — CID 170940452

IUPAC8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
SMILESc1ccc2c(c1)ccc1c(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc4c3oc3ccc5ccccc5c34)cccc12
InChIInChI=1S/C46H26O/c1-3-11-33-27(7-1)17-22-38-36(33)13-6-14-37(38)40-25-32(26-41-45-35-12-4-2-8-28(35)20-24-42(45)47-46(40)41)34-21-18-31-16-15-29-9-5-10-30-19-23-39(34)44(31)43(29)30/h1-26H
InChIKeyOZJSWTQUTHOFKZ-UHFFFAOYSA-N
MW594.71 g/mol
LogP13.28
Rot. Bonds2

About 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran

8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran (PubChem CID 170940452) has the molecular formula C46H26O and a molecular weight of 594.71 g/mol. Its IUPAC name is 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
PubChem CID170940452
Molecular FormulaC46H26O
Molecular Weight594.71 g/mol
Exact Mass594.20
IUPAC Name8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
SMILESc1ccc2c(c1)ccc1c(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc4c3oc3ccc5ccccc5c34)cccc12
InChIInChI=1S/C46H26O/c1-3-11-33-27(7-1)17-22-38-36(33)13-6-14-37(38)40-25-32(26-41-45-35-12-4-2-8-28(35)20-24-42(45)47-46(40)41)34-21-18-31-16-15-29-9-5-10-30-19-23-39(34)44(31)43(29)30/h1-26H
InChIKeyOZJSWTQUTHOFKZ-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

8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170939688
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939783
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
10-benzo[c]phenanthren-5-yl-4-phenyl-8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940382
8,10-bis(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940136
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

Frequently Asked Questions

What is the IUPAC name of 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?
The IUPAC name of 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran (CID 170940452) is 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?
The canonical SMILES for 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran is c1ccc2c(c1)ccc1c(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc4c3oc3ccc5ccccc5c34)cccc12.
What is the InChIKey of 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?
The InChIKey is OZJSWTQUTHOFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O/c1-3-11-33-27(7-1)17-22-38-36(33)13-6-14-37(38)40-25-32(26-41-45-35-12-4-2-8-28(35)20-24-42(45)47-46(40)41)34-21-18-31-16-15-29-9-5-10-30-19-23-39(34)44(31)43(29)30/h1-26H.
What are the key properties of 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?
8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-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 8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 170940452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).