10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

C50H28O — CID 170940386

IUPAC10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c3ccc4ccccc4c3cc2c1
InChIInChI=1S/C50H28O/c1-4-13-35-29(8-1)18-23-41-44(35)28-34-10-3-5-14-36(34)47(41)42-27-26-40(48-43-25-19-30-9-2-6-15-37(30)49(43)51-50(42)48)38-22-20-33-17-16-31-11-7-12-32-21-24-39(38)46(33)45(31)32/h1-28H
InChIKeyZVPVTWNGZDVDJQ-UHFFFAOYSA-N
MW644.77 g/mol
LogP14.43
Rot. Bonds2

About 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170940386) has the molecular formula C50H28O and a molecular weight of 644.77 g/mol. Its IUPAC name is 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
PubChem CID170940386
Molecular FormulaC50H28O
Molecular Weight644.77 g/mol
Exact Mass644.21
IUPAC Name10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c3ccc4ccccc4c3cc2c1
InChIInChI=1S/C50H28O/c1-4-13-35-29(8-1)18-23-41-44(35)28-34-10-3-5-14-36(34)47(41)42-27-26-40(48-43-25-19-30-9-2-6-15-37(30)49(43)51-50(42)48)38-22-20-33-17-16-31-11-7-12-32-21-24-39(38)46(33)45(31)32/h1-28H
InChIKeyZVPVTWNGZDVDJQ-UHFFFAOYSA-N
XLogP14.43
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940435
7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939904
7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 170939990
4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170940401
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
10-[4-(4-phenylnaphthalen-1-yl)phenyl]-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940190
7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940159
10-benzo[a]anthracen-7-yl-4-phenyl-8-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940124
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
10-naphtho[1,2-b][1]benzothiol-10-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940345
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
7-(4-phenylbenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072224

Frequently Asked Questions

What is the IUPAC name of 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
The IUPAC name of 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (CID 170940386) is 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is c1ccc2c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c3ccc4ccccc4c3cc2c1.
What is the InChIKey of 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
The InChIKey is ZVPVTWNGZDVDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O/c1-4-13-35-29(8-1)18-23-41-44(35)28-34-10-3-5-14-36(34)47(41)42-27-26-40(48-43-25-19-30-9-2-6-15-37(30)49(43)51-50(42)48)38-22-20-33-17-16-31-11-7-12-32-21-24-39(38)46(33)45(31)32/h1-28H.
What are the key properties of 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?
10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran has a molecular weight of 644.77 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzo[a]anthracen-7-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).