9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

C56H32O — CID 170940344

IUPAC9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)cc(-c1ccc(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)c4c(c3)oc3c5ccccc5ccc34)c3ccccc13)c1ccccc12
InChIInChI=1S/C56H32O/c1-4-15-41-33(10-1)22-27-49-55-51(47-25-23-36-21-20-34-12-9-13-35-24-26-48(47)54(36)53(34)35)31-38(32-52(55)57-56(41)49)40-28-29-46(44-18-7-5-17-43(40)44)50-30-37-11-2-3-14-39(37)42-16-6-8-19-45(42)50/h1-32H
InChIKeyLQJWFYYHBYIXJO-UHFFFAOYSA-N
MW720.87 g/mol
LogP16.10
Rot. Bonds3

About 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170940344) has the molecular formula C56H32O and a molecular weight of 720.87 g/mol. Its IUPAC name is 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
PubChem CID170940344
Molecular FormulaC56H32O
Molecular Weight720.87 g/mol
Exact Mass720.25
IUPAC Name9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)cc(-c1ccc(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)c4c(c3)oc3c5ccccc5ccc34)c3ccccc13)c1ccccc12
InChIInChI=1S/C56H32O/c1-4-15-41-33(10-1)22-27-49-55-51(47-25-23-36-21-20-34-12-9-13-35-24-26-48(47)54(36)53(34)35)31-38(32-52(55)57-56(41)49)40-28-29-46(44-18-7-5-17-43(40)44)50-30-37-11-2-3-14-39(37)42-16-6-8-19-45(42)50/h1-32H
InChIKeyLQJWFYYHBYIXJO-UHFFFAOYSA-N
XLogP16.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 516.10
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

9-(4-naphthalen-1-ylphenyl)-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940142
1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782
3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939800
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
3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940121
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
3,9-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 170940079
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 170939990
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
The IUPAC name of 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (CID 170940344) is 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is c1ccc2c(c1)cc(-c1ccc(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)c4c(c3)oc3c5ccccc5ccc34)c3ccccc13)c1ccccc12.
What is the InChIKey of 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
The InChIKey is LQJWFYYHBYIXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32O/c1-4-15-41-33(10-1)22-27-49-55-51(47-25-23-36-21-20-34-12-9-13-35-24-26-48(47)54(36)53(34)35)31-38(32-52(55)57-56(41)49)40-28-29-46(44-18-7-5-17-43(40)44)50-30-37-11-2-3-14-39(37)42-16-6-8-19-45(42)50/h1-32H.
What are the key properties of 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran has a molecular weight of 720.87 g/mol, XLogP of 16.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).