3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene

C54H44S2 — CID 58501162

IUPAC3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene
SMILESCC(C)(C)c1ccc(-c2c(-c3c4ccccc4c(-c4sc5ccccc5c4-c4ccc(C(C)(C)C)cc4)c4cc5ccccc5cc34)sc3ccccc23)cc1
InChIInChI=1S/C54H44S2/c1-53(2,3)37-27-23-33(24-28-37)47-41-19-11-13-21-45(41)55-51(47)49-39-17-9-10-18-40(39)50(44-32-36-16-8-7-15-35(36)31-43(44)49)52-48(42-20-12-14-22-46(42)56-52)34-25-29-38(30-26-34)54(4,5)6/h7-32H,1-6H3
InChIKeySDESWFJSLOGPMC-UHFFFAOYSA-N
MW757.08 g/mol
LogP16.84
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene

3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene (PubChem CID 58501162) has the molecular formula C54H44S2 and a molecular weight of 757.08 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene
PubChem CID58501162
Molecular FormulaC54H44S2
Molecular Weight757.08 g/mol
Exact Mass756.29
IUPAC Name3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene
SMILESCC(C)(C)c1ccc(-c2c(-c3c4ccccc4c(-c4sc5ccccc5c4-c4ccc(C(C)(C)C)cc4)c4cc5ccccc5cc34)sc3ccccc23)cc1
InChIInChI=1S/C54H44S2/c1-53(2,3)37-27-23-33(24-28-37)47-41-19-11-13-21-45(41)55-51(47)49-39-17-9-10-18-40(39)50(44-32-36-16-8-7-15-35(36)31-43(44)49)52-48(42-20-12-14-22-46(42)56-52)34-25-29-38(30-26-34)54(4,5)6/h7-32H,1-6H3
InChIKeySDESWFJSLOGPMC-UHFFFAOYSA-N
XLogP16.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.08
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene?
The IUPAC name of 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene (CID 58501162) is 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene is CC(C)(C)c1ccc(-c2c(-c3c4ccccc4c(-c4sc5ccccc5c4-c4ccc(C(C)(C)C)cc4)c4cc5ccccc5cc34)sc3ccccc23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene?
The InChIKey is SDESWFJSLOGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44S2/c1-53(2,3)37-27-23-33(24-28-37)47-41-19-11-13-21-45(41)55-51(47)49-39-17-9-10-18-40(39)50(44-32-36-16-8-7-15-35(36)31-43(44)49)52-48(42-20-12-14-22-46(42)56-52)34-25-29-38(30-26-34)54(4,5)6/h7-32H,1-6H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene?
3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene has a molecular weight of 757.08 g/mol, XLogP of 16.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-[12-[3-(4-tert-butylphenyl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophene is sourced from PubChem (CID 58501162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).