3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol

C110H136OSi — CID 102419504

About 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol

3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol (PubChem CID 102419504) has the molecular formula C110H136OSi and a molecular weight of 1502.38 g/mol. Its IUPAC name is 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
• PubChem CID: 102419504
• Molecular Formula: C110H136OSi
• Molecular Weight: 1502.38 g/mol
• Exact Mass: 1501.04
• IUPAC Name: 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
• SMILES: CCCCCCc1cc(C#Cc2ccc(C#Cc3cc(CCCCCC)c(C#Cc4ccc([Si](C(C)C)(C(C)C)C(C)C)c5c4C4c6cc(C(C)(C)C)ccc6C5c5cc(C(C)(C)C)ccc54)cc3CCCCCC)c3c2C2c4ccc(C(C)(C)C)cc4C3c3ccc(C(C)(C)C)cc32)c(CCCCCC)cc1C#CCO
• InChI: InChI=1S/C110H136OSi/c1-23-27-31-35-40-78-65-83(79(41-36-32-28-24-2)64-82(78)44-39-63-111)50-47-75-45-46-76(100-99(75)102-90-58-54-87(108(14,15)16)69-95(90)103(100)91-59-55-86(68-94(91)102)107(11,12)13)48-51-84-66-81(43-38-34-30-26-4)85(67-80(84)42-37-33-29-25-3)52-49-77-53-62-98(112(72(5)6,73(7)8)74(9)10)106-101(77)104-92-60-56-89(110(20,21)22)71-97(92)105(106)93-61-57-88(70-96(93)104)109(17,18)19/h45-46,53-62,64-74,102-105,111H,23-38,40-43,63H2,1-22H3
• InChIKey: CBIDMLFFJHCSTN-UHFFFAOYSA-N
• XLogP: 27.77
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1502.38
LogP ≤ 5	27.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?

The IUPAC name of 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol (CID 102419504) is 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?

The canonical SMILES for 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol is CCCCCCc1cc(C#Cc2ccc(C#Cc3cc(CCCCCC)c(C#Cc4ccc([Si](C(C)C)(C(C)C)C(C)C)c5c4C4c6cc(C(C)(C)C)ccc6C5c5cc(C(C)(C)C)ccc54)cc3CCCCCC)c3c2C2c4ccc(C(C)(C)C)cc4C3c3ccc(C(C)(C)C)cc32)c(CCCCCC)cc1C#CCO.

What is the InChIKey of 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?

The InChIKey is CBIDMLFFJHCSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H136OSi/c1-23-27-31-35-40-78-65-83(79(41-36-32-28-24-2)64-82(78)44-39-63-111)50-47-75-45-46-76(100-99(75)102-90-58-54-87(108(14,15)16)69-95(90)103(100)91-59-55-86(68-94(91)102)107(11,12)13)48-51-84-66-81(43-38-34-30-26-4)85(67-80(84)42-37-33-29-25-3)52-49-77-53-62-98(112(72(5)6,73(7)8)74(9)10)106-101(77)104-92-60-56-89(110(20,21)22)71-97(92)105(106)93-61-57-88(70-96(93)104)109(17,18)19/h45-46,53-62,64-74,102-105,111H,23-38,40-43,63H2,1-22H3.

What are the key properties of 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?

3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol has a molecular weight of 1502.38 g/mol, XLogP of 27.77, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102419504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).