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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Related Compounds

9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480
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
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
9-(4-tert-butylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590190
3,23-bis(4-tert-butylphenyl)decacyclo[23.11.1.17,15.02,24.04,22.06,20.09,14.027,32.033,37.019,38]octatriaconta-1(36),2,4(22),5,7,9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaene
CID 140699497
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
2-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]dibenzothiophene;4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-naphthalen-2-yl-6-phenyl-8-(3-phenylphenyl)dibenzothiophene;2-[3-[9-(4-methylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene
CID 164977709

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).