tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne

C70H32 — CID 102053793

About tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne

tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne (PubChem CID 102053793) has the molecular formula C70H32 and a molecular weight of 873.03 g/mol. Its IUPAC name is tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne.

Molecular Properties

• Compound Name: tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne
• PubChem CID: 102053793
• Molecular Formula: C70H32
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.25
• IUPAC Name: tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne
• SMILES: c1c#cc2cccc3cc4cccc(c#cc#cc5cccc6cc7cccc(c#cc8cccc9cc%10cccc(c#cc#cc%11cccc%12cc%13cccc(c#1)c%13cc%11%12)c%10cc89)c7cc56)c4cc23
• InChI: InChI=1S/C70H32/c1-2-16-48-22-8-30-56-40-58-32-10-24-50(66(58)44-64(48)56)18-4-6-20-52-26-12-34-60-42-62-36-14-28-54(70(62)46-68(52)60)38-37-53-27-13-35-61-41-59-33-11-25-51(67(59)45-69(53)61)19-5-3-17-49-23-9-31-57-39-55-29-7-21-47(15-1)63(55)43-65(49)57/h7-14,21-36,39-46H
• InChIKey: GFPYFXRICAKMEF-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 0.00 Ų
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne?

The IUPAC name of tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne (CID 102053793) is tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne.

What is the SMILES notation for tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne?

The canonical SMILES for tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne is c1c#cc2cccc3cc4cccc(c#cc#cc5cccc6cc7cccc(c#cc8cccc9cc%10cccc(c#cc#cc%11cccc%12cc%13cccc(c#1)c%13cc%11%12)c%10cc89)c7cc56)c4cc23.

What is the InChIKey of tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne?

The InChIKey is GFPYFXRICAKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H32/c1-2-16-48-22-8-30-56-40-58-32-10-24-50(66(58)44-64(48)56)18-4-6-20-52-26-12-34-60-42-62-36-14-28-54(70(62)46-68(52)60)38-37-53-27-13-35-61-41-59-33-11-25-51(67(59)45-69(53)61)19-5-3-17-49-23-9-31-57-39-55-29-7-21-47(15-1)63(55)43-65(49)57/h7-14,21-36,39-46H.

What are the key properties of tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne?

tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne has a molecular weight of 873.03 g/mol, XLogP of 17.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tridecacyclo[61.3.1.112,16.129,33.146,50.05,66.08,13.015,20.025,30.032,37.042,47.049,54.059,64]heptaconta-1(66),2,4,8,10,12,14,16(70),17,19,25,27,29,31,33(69),34,36,42,44,46(68),47,49,51,53,59,61,63(67),64-octacosaen-6,21,23,38,40,55,57-heptayne is sourced from PubChem (CID 102053793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).