2-butylpentacene

C26H22 — CID 172754039

IUPAC2-butylpentacene
SMILESCCCCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C26H22/c1-2-3-6-18-9-10-21-14-25-16-23-12-19-7-4-5-8-20(19)13-24(23)17-26(25)15-22(21)11-18/h4-5,7-17H,2-3,6H2,1H3
InChIKeyKTQSYGZXOLTQCP-UHFFFAOYSA-N
MW334.46 g/mol
LogP7.64
Rot. Bonds3

About 2-butylpentacene

2-butylpentacene (PubChem CID 172754039) has the molecular formula C26H22 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-butylpentacene.

Molecular Properties

Compound Name2-butylpentacene
PubChem CID172754039
Molecular FormulaC26H22
Molecular Weight334.46 g/mol
Exact Mass334.17
IUPAC Name2-butylpentacene
SMILESCCCCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C26H22/c1-2-3-6-18-9-10-21-14-25-16-23-12-19-7-4-5-8-20(19)13-24(23)17-26(25)15-22(21)11-18/h4-5,7-17H,2-3,6H2,1H3
InChIKeyKTQSYGZXOLTQCP-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 57.64
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

2-butyltetracene
CID 177478805
2-octylanthracene
CID 23131226
2-butyl-6-propylnaphthalene;propane
CID 123540121
2-butyl-6-propylnaphthalene
CID 58232616
ethane;2-hexylnaphthalene
CID 142191207
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
2-pentylnaphthalene;prop-1-ene
CID 173098363
6,13-dibromo-2-tetracosylpentacene
CID 162372248
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
2-[(E)-docos-6-enyl]naphthalene
CID 101307769

Frequently Asked Questions

What is the IUPAC name of 2-butylpentacene?
The IUPAC name of 2-butylpentacene (CID 172754039) is 2-butylpentacene.
What is the SMILES notation for 2-butylpentacene?
The canonical SMILES for 2-butylpentacene is CCCCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of 2-butylpentacene?
The InChIKey is KTQSYGZXOLTQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22/c1-2-3-6-18-9-10-21-14-25-16-23-12-19-7-4-5-8-20(19)13-24(23)17-26(25)15-22(21)11-18/h4-5,7-17H,2-3,6H2,1H3.
What are the key properties of 2-butylpentacene?
2-butylpentacene has a molecular weight of 334.46 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpentacene is sourced from PubChem (CID 172754039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).