1,6,8,13-tetrahexylovalene

C56H62 — CID 20828040

IUPAC1,6,8,13-tetrahexylovalene
SMILESCCCCCCc1cc2ccc3cc(CCCCCC)c4cc5c(CCCCCC)cc6ccc7cc(CCCCCC)c8cc1c1c2c3c4c2c5c6c7c8c12
InChIInChI=1S/C56H62/c1-5-9-13-17-21-35-29-39-25-26-40-31-37(23-19-15-11-7-3)45-34-46-38(24-20-16-12-8-4)32-42-28-27-41-30-36(22-18-14-10-6-2)44-33-43(35)51-47(39)48(40)53(45)56-54(46)50(42)49(41)52(44)55(51)56/h25-34H,5-24H2,1-4H3
InChIKeyBVFCBDPXNPKDCU-UHFFFAOYSA-N
MW735.11 g/mol
LogP17.75
Rot. Bonds20

About 1,6,8,13-tetrahexylovalene

1,6,8,13-tetrahexylovalene (PubChem CID 20828040) has the molecular formula C56H62 and a molecular weight of 735.11 g/mol. Its IUPAC name is 1,6,8,13-tetrahexylovalene.

Molecular Properties

Compound Name1,6,8,13-tetrahexylovalene
PubChem CID20828040
Molecular FormulaC56H62
Molecular Weight735.11 g/mol
Exact Mass734.49
IUPAC Name1,6,8,13-tetrahexylovalene
SMILESCCCCCCc1cc2ccc3cc(CCCCCC)c4cc5c(CCCCCC)cc6ccc7cc(CCCCCC)c8cc1c1c2c3c4c2c5c6c7c8c12
InChIInChI=1S/C56H62/c1-5-9-13-17-21-35-29-39-25-26-40-31-37(23-19-15-11-7-3)45-34-46-38(24-20-16-12-8-4)32-42-28-27-41-30-36(22-18-14-10-6-2)44-33-43(35)51-47(39)48(40)53(45)56-54(46)50(42)49(41)52(44)55(51)56/h25-34H,5-24H2,1-4H3
InChIKeyBVFCBDPXNPKDCU-UHFFFAOYSA-N
XLogP17.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.11
LogP ≤ 517.75
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,10,11-tetrahexylpicene
CID 58426532
1,6-dioctadecylpyrene
CID 59510038
1,2,3,4-tetraoctylpyrene
CID 149434411
10-decylpyren-1-amine
CID 87887464
2-hexylpyren-1-amine
CID 87887526
1-dodecoxycoronene
CID 137441070
2,7-dipentylpyrene
CID 174968466
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
1-hexylbenzo[a]pyrene
CID 139846085
3-octylpyren-1-amine
CID 87887098
9-hexylpyren-1-amine
CID 87887470

Frequently Asked Questions

What is the IUPAC name of 1,6,8,13-tetrahexylovalene?
The IUPAC name of 1,6,8,13-tetrahexylovalene (CID 20828040) is 1,6,8,13-tetrahexylovalene.
What is the SMILES notation for 1,6,8,13-tetrahexylovalene?
The canonical SMILES for 1,6,8,13-tetrahexylovalene is CCCCCCc1cc2ccc3cc(CCCCCC)c4cc5c(CCCCCC)cc6ccc7cc(CCCCCC)c8cc1c1c2c3c4c2c5c6c7c8c12.
What is the InChIKey of 1,6,8,13-tetrahexylovalene?
The InChIKey is BVFCBDPXNPKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62/c1-5-9-13-17-21-35-29-39-25-26-40-31-37(23-19-15-11-7-3)45-34-46-38(24-20-16-12-8-4)32-42-28-27-41-30-36(22-18-14-10-6-2)44-33-43(35)51-47(39)48(40)53(45)56-54(46)50(42)49(41)52(44)55(51)56/h25-34H,5-24H2,1-4H3.
What are the key properties of 1,6,8,13-tetrahexylovalene?
1,6,8,13-tetrahexylovalene has a molecular weight of 735.11 g/mol, XLogP of 17.75, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8,13-tetrahexylovalene is sourced from PubChem (CID 20828040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).