3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene

C86H62 — CID 159902711

About 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene

3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene (PubChem CID 159902711) has the molecular formula C86H62 and a molecular weight of 1095.44 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
• PubChem CID: 159902711
• Molecular Formula: C86H62
• Molecular Weight: 1095.44 g/mol
• Exact Mass: 1094.49
• IUPAC Name: 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
• SMILES: CC(C)(C)C#Cc1c2c(c(C#CCC#Cc3c4c(c(C#CCC(C)(C)C)c5c3C3c6ccccc6C5c5ccccc53)C3c5ccccc5C4c4ccccc43)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C86H62/c1-85(2,3)47-26-45-67-81-73-53-31-14-10-27-49(53)69(50-28-11-15-32-54(50)73)77(81)65(78-70-51-29-12-16-33-55(51)74(82(67)78)56-34-17-13-30-52(56)70)43-8-7-9-44-66-79-71-57-35-18-22-39-61(57)75(62-40-23-19-36-58(62)71)83(79)68(46-48-86(4,5)6)84-76-63-41-24-20-37-59(63)72(80(66)84)60-38-21-25-42-64(60)76/h10-25,27-42,69-76H,7,47H2,1-6H3
• InChIKey: CUSYDGRIMCMGBX-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 0.00 Ų
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.44
LogP ≤ 5	18.61
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 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?

The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene (CID 159902711) is 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene.

What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?

The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene is CC(C)(C)C#Cc1c2c(c(C#CCC#Cc3c4c(c(C#CCC(C)(C)C)c5c3C3c6ccccc6C5c5ccccc53)C3c5ccccc5C4c4ccccc43)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.

What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?

The InChIKey is CUSYDGRIMCMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H62/c1-85(2,3)47-26-45-67-81-73-53-31-14-10-27-49(53)69(50-28-11-15-32-54(50)73)77(81)65(78-70-51-29-12-16-33-55(51)74(82(67)78)56-34-17-13-30-52(56)70)43-8-7-9-44-66-79-71-57-35-18-22-39-61(57)75(62-40-23-19-36-58(62)71)83(79)68(46-48-86(4,5)6)84-76-63-41-24-20-37-59(63)72(80(66)84)60-38-21-25-42-64(60)76/h10-25,27-42,69-76H,7,47H2,1-6H3.

What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?

3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene has a molecular weight of 1095.44 g/mol, XLogP of 18.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbut-1-ynyl)-14-[5-[14-(4,4-dimethylpent-1-ynyl)-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl]penta-1,4-diynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene is sourced from PubChem (CID 159902711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).