[3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin

C36H54Sn3 — CID 140796455

IUPAC[3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin
SMILESCCCCCC[Sn]c1cc2cc3cc([Sn]CCCCCC)c([Sn]CCCCCC)cc3cc2cc1CCCC
InChIInChI=1S/C18H15.3C6H13.3Sn/c1-2-3-6-14-9-10-17-12-15-7-4-5-8-16(15)13-18(17)11-14;3*1-3-5-6-4-2;;;/h7-8,10-13H,2-3,6H2,1H3;3*1,3-6H2,2H3;;;
InChIKeyZUPUUDMHHRRXOQ-UHFFFAOYSA-N
MW842.96 g/mol
LogP9.32
Rot. Bonds21

About [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin

[3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin (PubChem CID 140796455) has the molecular formula C36H54Sn3 and a molecular weight of 842.96 g/mol. Its IUPAC name is [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin.

Molecular Properties

Compound Name[3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin
PubChem CID140796455
Molecular FormulaC36H54Sn3
Molecular Weight842.96 g/mol
Exact Mass846.13
IUPAC Name[3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin
SMILESCCCCCC[Sn]c1cc2cc3cc([Sn]CCCCCC)c([Sn]CCCCCC)cc3cc2cc1CCCC
InChIInChI=1S/C18H15.3C6H13.3Sn/c1-2-3-6-14-9-10-17-12-15-7-4-5-8-16(15)13-18(17)11-14;3*1-3-5-6-4-2;;;/h7-8,10-13H,2-3,6H2,1H3;3*1,3-6H2,2H3;;;
InChIKeyZUPUUDMHHRRXOQ-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.96
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,8,9-tetrabutyltetracene
CID 102053257
8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 46220875
2,3-dioctadecylpentacene
CID 91251003
2,3-diheptylanthracene
CID 14089075
1-iodyl-2,4,5-trioctadecylbenzene
CID 23357315
2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
CID 118039414
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
1-iodyl-2,3,4,5-tetraoctylbenzene
CID 23357657
2,3,10,11-tetrahexylpicene
CID 58426532
potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091

Frequently Asked Questions

What is the IUPAC name of [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin?
The IUPAC name of [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin (CID 140796455) is [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin.
What is the SMILES notation for [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin?
The canonical SMILES for [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin is CCCCCC[Sn]c1cc2cc3cc([Sn]CCCCCC)c([Sn]CCCCCC)cc3cc2cc1CCCC.
What is the InChIKey of [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin?
The InChIKey is ZUPUUDMHHRRXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15.3C6H13.3Sn/c1-2-3-6-14-9-10-17-12-15-7-4-5-8-16(15)13-18(17)11-14;3*1-3-5-6-4-2;;;/h7-8,10-13H,2-3,6H2,1H3;3*1,3-6H2,2H3;;;.
What are the key properties of [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin?
[3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin has a molecular weight of 842.96 g/mol, XLogP of 9.32, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-6,7-bis(hexyl-λ2-stannanyl)anthracen-2-yl]-hexyltin is sourced from PubChem (CID 140796455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).