6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane

C94H108 — CID 159090521

About 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane

6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane (PubChem CID 159090521) has the molecular formula C94H108 and a molecular weight of 1237.90 g/mol. Its IUPAC name is 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane.

Molecular Properties

• Compound Name: 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
• PubChem CID: 159090521
• Molecular Formula: C94H108
• Molecular Weight: 1237.90 g/mol
• Exact Mass: 1236.85
• IUPAC Name: 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
• SMILES: C#CC12CC3C4CC5(C#C)C6CC7CC5C(C4C1)C(C7)(C2)C36.C#CC12CC3C4CC56CC7(C#C)CC8C9CC(C1)(C3C85)C(C4C2)C6(C)C9C7C.C#CC12CC3C4CC56CC7CC8C9CC(C1)(C3C85)C(C4C2)C6C9C7.C#CC12CC3C4CC5C6CC7CC5C(C4C1)C(C7)(C2)C63
• InChI: InChI=1S/C28H32.C24H28.C22H24.C20H24/c1-5-25-7-16-15-11-28-13-26(6-2)9-17-18-10-27(12-25,21(16)22(17)28)23(19(15)8-25)24(28,4)20(18)14(26)3;1-2-22-6-16-15-8-23-5-11-3-12-14-9-24(10-22,20(16)18(12)23)21(17(15)7-22)19(23)13(14)4-11;1-3-20-8-14-13-10-21(4-2)16-5-12-6-17(21)19(15(13)9-20)22(7-12,11-20)18(14)16;1-2-19-7-15-12-5-11-13-3-10-4-14(11)18(16(12)8-19)20(6-10,9-19)17(13)15/h1-2,14-23H,7-13H2,3-4H3;1,11-21H,3-10H2;1-2,12-19H,5-11H2;1,10-18H,3-9H2
• InChIKey: KBZSWDLUSKJGJN-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 0.00 Ų
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.90
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?

The IUPAC name of 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane (CID 159090521) is 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane.

What is the SMILES notation for 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?

The canonical SMILES for 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane is C#CC12CC3C4CC5(C#C)C6CC7CC5C(C4C1)C(C7)(C2)C36.C#CC12CC3C4CC56CC7(C#C)CC8C9CC(C1)(C3C85)C(C4C2)C6(C)C9C7C.C#CC12CC3C4CC56CC7CC8C9CC(C1)(C3C85)C(C4C2)C6C9C7.C#CC12CC3C4CC5C6CC7CC5C(C4C1)C(C7)(C2)C63.

What is the InChIKey of 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?

The InChIKey is KBZSWDLUSKJGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32.C24H28.C22H24.C20H24/c1-5-25-7-16-15-11-28-13-26(6-2)9-17-18-10-27(12-25,21(16)22(17)28)23(19(15)8-25)24(28,4)20(18)14(26)3;1-2-22-6-16-15-8-23-5-11-3-12-14-9-24(10-22,20(16)18(12)23)21(17(15)7-22)19(23)13(14)4-11;1-3-20-8-14-13-10-21(4-2)16-5-12-6-17(21)19(15(13)9-20)22(7-12,11-20)18(14)16;1-2-19-7-15-12-5-11-13-3-10-4-14(11)18(16(12)8-19)20(6-10,9-19)17(13)15/h1-2,14-23H,7-13H2,3-4H3;1,11-21H,3-10H2;1-2,12-19H,5-11H2;1,10-18H,3-9H2.

What are the key properties of 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?

6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane has a molecular weight of 1237.90 g/mol, XLogP of 17.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane is sourced from PubChem (CID 159090521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).