2,3,10,11-tetrahexylpicene

C46H62 — CID 58426532

IUPAC2,3,10,11-tetrahexylpicene
SMILESCCCCCCc1cc2ccc3c(ccc4c5cc(CCCCCC)c(CCCCCC)cc5ccc43)c2cc1CCCCCC
InChIInChI=1S/C46H62/c1-5-9-13-17-21-35-31-39-25-27-41-42-28-26-40-32-36(22-18-14-10-6-2)38(24-20-16-12-8-4)34-46(40)44(42)30-29-43(41)45(39)33-37(35)23-19-15-11-7-3/h25-34H,5-24H2,1-4H3
InChIKeyQXMUOBCNMHGTER-UHFFFAOYSA-N
MW615.00 g/mol
LogP14.79
Rot. Bonds20

About 2,3,10,11-tetrahexylpicene

2,3,10,11-tetrahexylpicene (PubChem CID 58426532) has the molecular formula C46H62 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2,3,10,11-tetrahexylpicene.

Molecular Properties

Compound Name2,3,10,11-tetrahexylpicene
PubChem CID58426532
Molecular FormulaC46H62
Molecular Weight615.00 g/mol
Exact Mass614.49
IUPAC Name2,3,10,11-tetrahexylpicene
SMILESCCCCCCc1cc2ccc3c(ccc4c5cc(CCCCCC)c(CCCCCC)cc5ccc43)c2cc1CCCCCC
InChIInChI=1S/C46H62/c1-5-9-13-17-21-35-31-39-25-27-41-42-28-26-40-32-36(22-18-14-10-6-2)38(24-20-16-12-8-4)34-46(40)44(42)30-29-43(41)45(39)33-37(35)23-19-15-11-7-3/h25-34H,5-24H2,1-4H3
InChIKeyQXMUOBCNMHGTER-UHFFFAOYSA-N
XLogP14.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 514.79
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_3', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1,6-dioctadecylpyrene
CID 59510038
2,3-diheptylanthracene
CID 14089075
8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene
CID 102373508
2,3-dioctadecylpentacene
CID 91251003
1,6,8,13-tetrahexylovalene
CID 20828040
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
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
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
7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 118151100
3,4,9,10-tetradodecylpicene
CID 58426518
4,9-didodecylpicene
CID 58426566

Frequently Asked Questions

What is the IUPAC name of 2,3,10,11-tetrahexylpicene?
The IUPAC name of 2,3,10,11-tetrahexylpicene (CID 58426532) is 2,3,10,11-tetrahexylpicene.
What is the SMILES notation for 2,3,10,11-tetrahexylpicene?
The canonical SMILES for 2,3,10,11-tetrahexylpicene is CCCCCCc1cc2ccc3c(ccc4c5cc(CCCCCC)c(CCCCCC)cc5ccc43)c2cc1CCCCCC.
What is the InChIKey of 2,3,10,11-tetrahexylpicene?
The InChIKey is QXMUOBCNMHGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62/c1-5-9-13-17-21-35-31-39-25-27-41-42-28-26-40-32-36(22-18-14-10-6-2)38(24-20-16-12-8-4)34-46(40)44(42)30-29-43(41)45(39)33-37(35)23-19-15-11-7-3/h25-34H,5-24H2,1-4H3.
What are the key properties of 2,3,10,11-tetrahexylpicene?
2,3,10,11-tetrahexylpicene has a molecular weight of 615.00 g/mol, XLogP of 14.79, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetrahexylpicene is sourced from PubChem (CID 58426532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).