5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene

C49H42 — CID 162426455

IUPAC5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
SMILESCC(C)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C49H42/c1-32(2)33-24-26-36(27-25-33)45-41-22-14-12-20-39(41)44(35-18-10-7-11-19-35)48-46(37-28-30-38(31-29-37)49(3,4)5)42-23-15-13-21-40(42)43(47(45)48)34-16-8-6-9-17-34/h6-32H,1-5H3
InChIKeyHWXCYNARSNWFQX-UHFFFAOYSA-N
MW630.88 g/mol
LogP14.24
Rot. Bonds5

About 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene

5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene (PubChem CID 162426455) has the molecular formula C49H42 and a molecular weight of 630.88 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
PubChem CID162426455
Molecular FormulaC49H42
Molecular Weight630.88 g/mol
Exact Mass630.33
IUPAC Name5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
SMILESCC(C)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C49H42/c1-32(2)33-24-26-36(27-25-33)45-41-22-14-12-20-39(41)44(35-18-10-7-11-19-35)48-46(37-28-30-38(31-29-37)49(3,4)5)42-23-15-13-21-40(42)43(47(45)48)34-16-8-6-9-17-34/h6-32H,1-5H3
InChIKeyHWXCYNARSNWFQX-UHFFFAOYSA-N
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485
5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;2,3,8,9-tetramethyl-5,6,11,12-tetrakis(4-propan-2-ylphenyl)tetracene;2,3,8-trimethyl-5,6,11,12-tetrakis(4-propan-2-ylphenyl)tetracene
CID 163430298
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
12-(4-tert-butylphenyl)-2,3,8-trimethyl-5,11-diphenyl-6-(4-propan-2-ylphenyl)tetracene
CID 162426493
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,8-di(propan-2-yl)tetracene
CID 162426419
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
CID 162739404
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2-tert-butyl-5,6,11,12-tetrakis(4-methylphenyl)-8-propan-2-yltetracene
CID 162426516
9-phenyl-10-[3-[3-[4-(4-propan-2-ylphenyl)phenyl]phenyl]phenyl]anthracene
CID 123974546
5,11-bis(4-tert-butylphenyl)-2,3,8,9-tetramethyl-6,12-diphenyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)-2,8-dimethyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 163855080
2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene
CID 162246061

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene?
The IUPAC name of 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene (CID 162426455) is 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene?
The canonical SMILES for 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene is CC(C)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccccc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene?
The InChIKey is HWXCYNARSNWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42/c1-32(2)33-24-26-36(27-25-33)45-41-22-14-12-20-39(41)44(35-18-10-7-11-19-35)48-46(37-28-30-38(31-29-37)49(3,4)5)42-23-15-13-21-40(42)43(47(45)48)34-16-8-6-9-17-34/h6-32H,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene?
5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene has a molecular weight of 630.88 g/mol, XLogP of 14.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene is sourced from PubChem (CID 162426455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).