3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C50H28O — CID 170939800

IUPAC3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1cc(-c2cc4ccccc4c4c2ccc2ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C50H28O/c1-2-10-34-27-45-44(24-33(34)9-1)50-43(39-21-19-32-17-16-30-12-7-13-31-20-23-40(39)48(32)47(30)31)26-36(28-46(50)51-45)42-25-35-11-4-6-15-38(35)49-37-14-5-3-8-29(37)18-22-41(42)49/h1-28H
InChIKeyMHBYPPMZGLHPIR-UHFFFAOYSA-N
MW644.77 g/mol
LogP14.43
Rot. Bonds2

About 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170939800) has the molecular formula C50H28O and a molecular weight of 644.77 g/mol. Its IUPAC name is 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170939800
Molecular FormulaC50H28O
Molecular Weight644.77 g/mol
Exact Mass644.21
IUPAC Name3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1cc(-c2cc4ccccc4c4c2ccc2ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C50H28O/c1-2-10-34-27-45-44(24-33(34)9-1)50-43(39-21-19-32-17-16-30-12-7-13-31-20-23-40(39)48(32)47(30)31)26-36(28-46(50)51-45)42-25-35-11-4-6-15-38(35)49-37-14-5-3-8-29(37)18-22-41(42)49/h1-28H
InChIKeyMHBYPPMZGLHPIR-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_3', 'substructure': 'N/A'}

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Related Compounds

1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782
3-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940363
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940016
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
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
4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940405
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
2-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-7-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)naphtho[7,6-b][1]benzofuran-7-yl]naphtho[2,3-b][1]benzofuran
CID 174184732
8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170940452

Frequently Asked Questions

What is the IUPAC name of 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170939800) is 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1cc(-c2cc4ccccc4c4c2ccc2ccccc24)cc(-c2ccc4ccc5cccc6ccc2c4c56)c13.
What is the InChIKey of 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is MHBYPPMZGLHPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O/c1-2-10-34-27-45-44(24-33(34)9-1)50-43(39-21-19-32-17-16-30-12-7-13-31-20-23-40(39)48(32)47(30)31)26-36(28-46(50)51-45)42-25-35-11-4-6-15-38(35)49-37-14-5-3-8-29(37)18-22-41(42)49/h1-28H.
What are the key properties of 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-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 3-benzo[c]phenanthren-6-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170939800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).