tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene

C264H118O6 — CID 160644486

IUPACtris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC1=C2CCC1c1ccccc12.C1=C2CCC1c1ccccc12.C1=Cc2ccccc2C1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)CCCC(C)(C)c1ccccc1.COC(=O)CCCC(C)(C)c1ccccc1.COC(=O)CCCC(C)(C)c1ccccc1.c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/3C60H6.3C14H20O2.C11H12.2C11H10.C9H8/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-14(2,11-7-10-13(15)16-3)12-8-5-4-6-9-12;3*1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-2-5-9-7-3-6-8(9)4-1/h3*1-2H3;3*4-6,8-9H,7,10-11H2,1-3H3;1-4,8-9H,5-7H2;2*1-4,7-8H,5-6H2;1-6H,7H2
InChIKeyRJPMLZXSDXZUPF-UHFFFAOYSA-N
MW3385.84 g/mol
LogP24.53
Rot. Bonds15

About tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene

tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 160644486) has the molecular formula C264H118O6 and a molecular weight of 3385.84 g/mol. Its IUPAC name is tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Nametris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID160644486
Molecular FormulaC264H118O6
Molecular Weight3385.84 g/mol
Exact Mass3382.89
IUPAC Nametris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC1=C2CCC1c1ccccc12.C1=C2CCC1c1ccccc12.C1=Cc2ccccc2C1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)CCCC(C)(C)c1ccccc1.COC(=O)CCCC(C)(C)c1ccccc1.COC(=O)CCCC(C)(C)c1ccccc1.c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/3C60H6.3C14H20O2.C11H12.2C11H10.C9H8/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-14(2,11-7-10-13(15)16-3)12-8-5-4-6-9-12;3*1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-2-5-9-7-3-6-8(9)4-1/h3*1-2H3;3*4-6,8-9H,7,10-11H2,1-3H3;1-4,8-9H,5-7H2;2*1-4,7-8H,5-6H2;1-6H,7H2
InChIKeyRJPMLZXSDXZUPF-UHFFFAOYSA-N
XLogP24.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms270
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003385.84
LogP ≤ 524.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 160644486) is tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene is C1=C2CCC1c1ccccc12.C1=C2CCC1c1ccccc12.C1=Cc2ccccc2C1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)CCCC(C)(C)c1ccccc1.COC(=O)CCCC(C)(C)c1ccccc1.COC(=O)CCCC(C)(C)c1ccccc1.c1ccc2c(c1)C1CCC2C1.
What is the InChIKey of tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is RJPMLZXSDXZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C60H6.3C14H20O2.C11H12.2C11H10.C9H8/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-14(2,11-7-10-13(15)16-3)12-8-5-4-6-9-12;3*1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-2-5-9-7-3-6-8(9)4-1/h3*1-2H3;3*4-6,8-9H,7,10-11H2,1-3H3;1-4,8-9H,5-7H2;2*1-4,7-8H,5-6H2;1-6H,7H2.
What are the key properties of tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene?
tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 3385.84 g/mol, XLogP of 24.53, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);1H-indene;tris(methyl 5-methyl-5-phenylhexanoate);bis(tricyclo[6.2.1.02,7]undeca-1(11),2,4,6-tetraene);tricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 160644486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).