4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C46H26O — CID 170939783

IUPAC4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2cc4ccccc4c4ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)cc13
InChIInChI=1S/C46H26O/c1-2-9-31-26-43-40(22-30(31)8-1)42-25-33(35-20-18-29-17-16-27-11-7-12-28-19-21-38(35)45(29)44(27)28)24-41(46(42)47-43)39-23-32-10-3-4-13-34(32)36-14-5-6-15-37(36)39/h1-26H
InChIKeyZRNWOKMGFTUDSD-UHFFFAOYSA-N
MW594.71 g/mol
LogP13.28
Rot. Bonds2

About 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran

4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170939783) has the molecular formula C46H26O and a molecular weight of 594.71 g/mol. Its IUPAC name is 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170939783
Molecular FormulaC46H26O
Molecular Weight594.71 g/mol
Exact Mass594.20
IUPAC Name4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2cc4ccccc4c4ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)cc13
InChIInChI=1S/C46H26O/c1-2-9-31-26-43-40(22-30(31)8-1)42-25-33(35-20-18-29-17-16-27-11-7-12-28-19-21-38(35)45(29)44(27)28)24-41(46(42)47-43)39-23-32-10-3-4-13-34(32)36-14-5-6-15-37(36)39/h1-26H
InChIKeyZRNWOKMGFTUDSD-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

2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
4-benzo[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940134
8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170940452
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
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782
8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170939688
10-benzo[c]phenanthren-5-yl-4-phenyl-8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940382
3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939800
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170939783) is 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1c(-c2cc4ccccc4c4ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)cc13.
What is the InChIKey of 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is ZRNWOKMGFTUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O/c1-2-9-31-26-43-40(22-30(31)8-1)42-25-33(35-20-18-29-17-16-27-11-7-12-28-19-21-38(35)45(29)44(27)28)24-41(46(42)47-43)39-23-32-10-3-4-13-34(32)36-14-5-6-15-37(36)39/h1-26H.
What are the key properties of 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
4-phenanthren-9-yl-2-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 4-phenanthren-9-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170939783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).