1,2,3,4,6,11-hexabutyltetracene

C42H60 — CID 102079773

IUPAC1,2,3,4,6,11-hexabutyltetracene
SMILESCCCCc1c(CCCC)c(CCCC)c2cc3c(CCCC)c4ccccc4c(CCCC)c3cc2c1CCCC
InChIInChI=1S/C42H60/c1-7-13-21-31-32(22-14-8-2)36(24-16-10-4)40-30-42-38(26-18-12-6)34-28-20-19-27-33(34)37(25-17-11-5)41(42)29-39(40)35(31)23-15-9-3/h19-20,27-30H,7-18,21-26H2,1-6H3
InChIKeyZZLUFXUZOBNVHN-UHFFFAOYSA-N
MW564.94 g/mol
LogP13.20
Rot. Bonds18

About 1,2,3,4,6,11-hexabutyltetracene

1,2,3,4,6,11-hexabutyltetracene (PubChem CID 102079773) has the molecular formula C42H60 and a molecular weight of 564.94 g/mol. Its IUPAC name is 1,2,3,4,6,11-hexabutyltetracene.

Molecular Properties

Compound Name1,2,3,4,6,11-hexabutyltetracene
PubChem CID102079773
Molecular FormulaC42H60
Molecular Weight564.94 g/mol
Exact Mass564.47
IUPAC Name1,2,3,4,6,11-hexabutyltetracene
SMILESCCCCc1c(CCCC)c(CCCC)c2cc3c(CCCC)c4ccccc4c(CCCC)c3cc2c1CCCC
InChIInChI=1S/C42H60/c1-7-13-21-31-32(22-14-8-2)36(24-16-10-4)40-30-42-38(26-18-12-6)34-28-20-19-27-33(34)37(25-17-11-5)41(42)29-39(40)35(31)23-15-9-3/h19-20,27-30H,7-18,21-26H2,1-6H3
InChIKeyZZLUFXUZOBNVHN-UHFFFAOYSA-N
XLogP13.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 513.20
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

9,10-dibutylanthracene
CID 605822
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
9-butyl-10-methylanthracene
CID 22754688
1,2,3,4-tetrabutylpentacene
CID 22061721
69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
CID 101355531
CID 90280951
CID 90280951
9-butylacridine
CID 606127
9-bromo-10-hexylanthracene
CID 141284839
1,2,3,4,8,9,10,11-octabutyl-6-(1,2,3,4,8,9,10,11-octabutylpentacen-6-yl)pentacene
CID 56931105
10-octylanthracen-9-amine
CID 87887624
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
6-bromo-1,2,3,4-tetrabutyl-7-iodonaphthalene
CID 141474062

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,11-hexabutyltetracene?
The IUPAC name of 1,2,3,4,6,11-hexabutyltetracene (CID 102079773) is 1,2,3,4,6,11-hexabutyltetracene.
What is the SMILES notation for 1,2,3,4,6,11-hexabutyltetracene?
The canonical SMILES for 1,2,3,4,6,11-hexabutyltetracene is CCCCc1c(CCCC)c(CCCC)c2cc3c(CCCC)c4ccccc4c(CCCC)c3cc2c1CCCC.
What is the InChIKey of 1,2,3,4,6,11-hexabutyltetracene?
The InChIKey is ZZLUFXUZOBNVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60/c1-7-13-21-31-32(22-14-8-2)36(24-16-10-4)40-30-42-38(26-18-12-6)34-28-20-19-27-33(34)37(25-17-11-5)41(42)29-39(40)35(31)23-15-9-3/h19-20,27-30H,7-18,21-26H2,1-6H3.
What are the key properties of 1,2,3,4,6,11-hexabutyltetracene?
1,2,3,4,6,11-hexabutyltetracene has a molecular weight of 564.94 g/mol, XLogP of 13.20, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,11-hexabutyltetracene is sourced from PubChem (CID 102079773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).