1,2,3,4-tetrabutylpentacene

C38H46 — CID 22061721

IUPAC1,2,3,4-tetrabutylpentacene
SMILESCCCCc1c(CCCC)c(CCCC)c2cc3cc4cc5ccccc5cc4cc3cc2c1CCCC
InChIInChI=1S/C38H46/c1-5-9-17-33-34(18-10-6-2)36(20-12-8-4)38-26-32-24-30-22-28-16-14-13-15-27(28)21-29(30)23-31(32)25-37(38)35(33)19-11-7-3/h13-16,21-26H,5-12,17-20H2,1-4H3
InChIKeyLLOPVEJRVVYQFK-UHFFFAOYSA-N
MW502.79 g/mol
LogP11.67
Rot. Bonds12

About 1,2,3,4-tetrabutylpentacene

1,2,3,4-tetrabutylpentacene (PubChem CID 22061721) has the molecular formula C38H46 and a molecular weight of 502.79 g/mol. Its IUPAC name is 1,2,3,4-tetrabutylpentacene.

Molecular Properties

Compound Name1,2,3,4-tetrabutylpentacene
PubChem CID22061721
Molecular FormulaC38H46
Molecular Weight502.79 g/mol
Exact Mass502.36
IUPAC Name1,2,3,4-tetrabutylpentacene
SMILESCCCCc1c(CCCC)c(CCCC)c2cc3cc4cc5ccccc5cc4cc3cc2c1CCCC
InChIInChI=1S/C38H46/c1-5-9-17-33-34(18-10-6-2)36(20-12-8-4)38-26-32-24-30-22-28-16-14-13-15-27(28)21-29(30)23-31(32)25-37(38)35(33)19-11-7-3/h13-16,21-26H,5-12,17-20H2,1-4H3
InChIKeyLLOPVEJRVVYQFK-UHFFFAOYSA-N
XLogP11.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 511.67
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

1,2,3,4-tetrapropylanthracene
CID 15504630
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene
CID 56931105
9,10-dibutylanthracene
CID 605822
2,3-dibutylanthracene-1-thiol
CID 21406595
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
1-octylanthracen-2-amine
CID 87887472
1-dodecylpentacene
CID 141370235
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrabutylpentacene?
The IUPAC name of 1,2,3,4-tetrabutylpentacene (CID 22061721) is 1,2,3,4-tetrabutylpentacene.
What is the SMILES notation for 1,2,3,4-tetrabutylpentacene?
The canonical SMILES for 1,2,3,4-tetrabutylpentacene is CCCCc1c(CCCC)c(CCCC)c2cc3cc4cc5ccccc5cc4cc3cc2c1CCCC.
What is the InChIKey of 1,2,3,4-tetrabutylpentacene?
The InChIKey is LLOPVEJRVVYQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46/c1-5-9-17-33-34(18-10-6-2)36(20-12-8-4)38-26-32-24-30-22-28-16-14-13-15-27(28)21-29(30)23-31(32)25-37(38)35(33)19-11-7-3/h13-16,21-26H,5-12,17-20H2,1-4H3.
What are the key properties of 1,2,3,4-tetrabutylpentacene?
1,2,3,4-tetrabutylpentacene has a molecular weight of 502.79 g/mol, XLogP of 11.67, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrabutylpentacene is sourced from PubChem (CID 22061721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).