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

C50H28O — CID 170940405

IUPAC4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4ccc5ccc6ccccc6c5c4c2)cc(-c2ccc4ccc5cccc6ccc2c4c56)cc13
InChIInChI=1S/C50H28O/c1-2-8-36-28-46-44(24-35(36)7-1)45-27-38(39-22-20-34-18-17-31-9-5-10-32-21-23-41(39)49(34)47(31)32)26-43(50(45)51-46)37-19-14-30-13-16-33-15-12-29-6-3-4-11-40(29)48(33)42(30)25-37/h1-28H
InChIKeyXLJXRODMSWXLFG-UHFFFAOYSA-N
MW644.77 g/mol
LogP14.43
Rot. Bonds2

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

4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170940405) has the molecular formula C50H28O and a molecular weight of 644.77 g/mol. Its IUPAC name is 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170940405
Molecular FormulaC50H28O
Molecular Weight644.77 g/mol
Exact Mass644.21
IUPAC Name4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4ccc5ccc6ccccc6c5c4c2)cc(-c2ccc4ccc5cccc6ccc2c4c56)cc13
InChIInChI=1S/C50H28O/c1-2-8-36-28-46-44(24-35(36)7-1)45-27-38(39-22-20-34-18-17-31-9-5-10-32-21-23-41(39)49(34)47(31)32)26-43(50(45)51-46)37-19-14-30-13-16-33-15-12-29-6-3-4-11-40(29)48(33)42(30)25-37/h1-28H
InChIKeyXLJXRODMSWXLFG-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'}

Analyze 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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[a]anthracen-7-yl-8-phenyl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940134
4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940016
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
8-phenanthren-1-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170940452
8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
CID 170939688
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
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-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940458
1-phenanthren-1-yl-3-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939782

Frequently Asked Questions

What is the IUPAC name of 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170940405) is 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1c(-c2ccc4ccc5ccc6ccccc6c5c4c2)cc(-c2ccc4ccc5cccc6ccc2c4c56)cc13.
What is the InChIKey of 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is XLJXRODMSWXLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O/c1-2-8-36-28-46-44(24-35(36)7-1)45-27-38(39-22-20-34-18-17-31-9-5-10-32-21-23-41(39)49(34)47(31)32)26-43(50(45)51-46)37-19-14-30-13-16-33-15-12-29-6-3-4-11-40(29)48(33)42(30)25-37/h1-28H.
What are the key properties of 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
4-benzo[c]phenanthren-2-yl-2-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 4-benzo[c]phenanthren-2-yl-2-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).