2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran

C54H30O2S2 — CID 129133068

IUPAC2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran
SMILESc1ccc2oc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5cc6ccccc6o5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)cc2c1
InChIInChI=1S/C54H30O2S2/c1-4-16-35-31(13-1)25-26-32-27-41-42(30-40(32)35)50(54-52(39-20-8-12-24-48(39)58-54)46-29-34-15-3-10-22-44(34)56-46)37-18-6-5-17-36(37)49(41)53-51(38-19-7-11-23-47(38)57-53)45-28-33-14-2-9-21-43(33)55-45/h1-30H
InChIKeyZSQJHODUUFAKQC-UHFFFAOYSA-N
MW774.97 g/mol
LogP16.89
Rot. Bonds4

About 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran

2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran (PubChem CID 129133068) has the molecular formula C54H30O2S2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran
PubChem CID129133068
Molecular FormulaC54H30O2S2
Molecular Weight774.97 g/mol
Exact Mass774.17
IUPAC Name2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran
SMILESc1ccc2oc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5cc6ccccc6o5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)cc2c1
InChIInChI=1S/C54H30O2S2/c1-4-16-35-31(13-1)25-26-32-27-41-42(30-40(32)35)50(54-52(39-20-8-12-24-48(39)58-54)46-29-34-15-3-10-22-44(34)56-46)37-18-6-5-17-36(37)49(41)53-51(38-19-7-11-23-47(38)57-53)45-28-33-14-2-9-21-43(33)55-45/h1-30H
InChIKeyZSQJHODUUFAKQC-UHFFFAOYSA-N
XLogP16.89
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-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-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran
CID 129133076
2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
CID 59601077
2-[12-(1-benzofuran-2-yl)-6-methyltetracen-5-yl]-1-benzofuran
CID 58501158
3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene
CID 58501162
4-[3-(1-benzofuran-2-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639198
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176744318
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
4-[4-[10-(1-benzofuran-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 177094657
15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene
CID 13409743
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran?
The IUPAC name of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran (CID 129133068) is 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran.
What is the SMILES notation for 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran?
The canonical SMILES for 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran is c1ccc2oc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5cc6ccccc6o5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)cc2c1.
What is the InChIKey of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran?
The InChIKey is ZSQJHODUUFAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O2S2/c1-4-16-35-31(13-1)25-26-32-27-41-42(30-40(32)35)50(54-52(39-20-8-12-24-48(39)58-54)46-29-34-15-3-10-22-44(34)56-46)37-18-6-5-17-36(37)49(41)53-51(38-19-7-11-23-47(38)57-53)45-28-33-14-2-9-21-43(33)55-45/h1-30H.
What are the key properties of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran?
2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran has a molecular weight of 774.97 g/mol, XLogP of 16.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran is sourced from PubChem (CID 129133068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).