4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

C48H26OS — CID 170940458

IUPAC4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4sc5ccc6ccccc6c5c4c2)ccc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C48H26OS/c1-2-8-32-26-41-39(24-31(32)7-1)47-38(36-18-14-30-13-12-28-9-5-10-29-15-19-37(36)45(30)44(28)29)21-20-35(48(47)49-41)33-17-22-42-40(25-33)46-34-11-4-3-6-27(34)16-23-43(46)50-42/h1-26H
InChIKeySONXTJHNBUQDKL-UHFFFAOYSA-N
MW650.80 g/mol
LogP14.49
Rot. Bonds2

About 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran

4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 170940458) has the molecular formula C48H26OS and a molecular weight of 650.80 g/mol. Its IUPAC name is 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
PubChem CID170940458
Molecular FormulaC48H26OS
Molecular Weight650.80 g/mol
Exact Mass650.17
IUPAC Name4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
SMILESc1ccc2cc3c(cc2c1)oc1c(-c2ccc4sc5ccc6ccccc6c5c4c2)ccc(-c2ccc4ccc5cccc6ccc2c4c56)c13
InChIInChI=1S/C48H26OS/c1-2-8-32-26-41-39(24-31(32)7-1)47-38(36-18-14-30-13-12-28-9-5-10-29-15-19-37(36)45(30)44(28)29)21-20-35(48(47)49-41)33-17-22-42-40(25-33)46-34-11-4-3-6-27(34)16-23-43(46)50-42/h1-26H
InChIKeySONXTJHNBUQDKL-UHFFFAOYSA-N
XLogP14.49
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-naphtho[2,1-b][1]benzothiol-10-yl-1-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

4-benzo[g]phenanthren-3-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940016
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
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
2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)-6-phenyl-1,3,5-triazine
CID 163943154
2-dibenzofuran-2-yl-8-pyren-1-yldibenzofuran;4-dibenzofuran-2-yl-1-pyren-1-yldibenzofuran;2-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;2-(5-pyren-1-ylnaphthalen-1-yl)dibenzofuran;1-(3-pyren-1-ylphenyl)naphtho[2,3-b][1]benzofuran;7-(4-pyren-1-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 160824717
4-benzo[a]anthracen-7-yl-1-(6-naphthalen-2-ylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170940401
2-dibenzothiophen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 164989697
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
2-[4-(4-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166975065

Frequently Asked Questions

What is the IUPAC name of 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran (CID 170940458) is 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1c(-c2ccc4sc5ccc6ccccc6c5c4c2)ccc(-c2ccc4ccc5cccc6ccc2c4c56)c13.
What is the InChIKey of 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is SONXTJHNBUQDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26OS/c1-2-8-32-26-41-39(24-31(32)7-1)47-38(36-18-14-30-13-12-28-9-5-10-29-15-19-37(36)45(30)44(28)29)21-20-35(48(47)49-41)33-17-22-42-40(25-33)46-34-11-4-3-6-27(34)16-23-43(46)50-42/h1-26H.
What are the key properties of 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran?
4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 650.80 g/mol, XLogP of 14.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphtho[2,1-b][1]benzothiol-10-yl-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170940458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).