5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene

C88H106O2 — CID 20754174

IUPAC5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
SMILESCCCCCCCCCCc1ccc(C2c3ccccc3-c3ccc4c(-c5ccc(OCCCCCCCC)cc5)c5c6c(ccc5c(-c5ccc(OCCCCCCCC)cc5)c4c32)-c2ccccc2C6c2ccc(CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C88H106O2/c1-5-9-13-17-21-23-25-29-37-65-43-47-67(48-44-65)81-75-41-33-31-39-73(75)77-59-61-79-84(70-53-57-72(58-54-70)90-64-36-28-20-16-12-8-4)88-80(83(87(79)85(77)81)69-51-55-71(56-52-69)89-63-35-27-19-15-11-7-3)62-60-78-74-40-32-34-42-76(74)82(86(78)88)68-49-45-66(46-50-68)38-30-26-24-22-18-14-10-6-2/h31-34,39-62,81-82H,5-30,35-38,63-64H2,1-4H3
InChIKeyUZSJDCWZRUJXEK-UHFFFAOYSA-N
MW1195.81 g/mol
LogP26.49
Rot. Bonds38

About 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene

5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene (PubChem CID 20754174) has the molecular formula C88H106O2 and a molecular weight of 1195.81 g/mol. Its IUPAC name is 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
PubChem CID20754174
Molecular FormulaC88H106O2
Molecular Weight1195.81 g/mol
Exact Mass1194.82
IUPAC Name5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
SMILESCCCCCCCCCCc1ccc(C2c3ccccc3-c3ccc4c(-c5ccc(OCCCCCCCC)cc5)c5c6c(ccc5c(-c5ccc(OCCCCCCCC)cc5)c4c32)-c2ccccc2C6c2ccc(CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C88H106O2/c1-5-9-13-17-21-23-25-29-37-65-43-47-67(48-44-65)81-75-41-33-31-39-73(75)77-59-61-79-84(70-53-57-72(58-54-70)90-64-36-28-20-16-12-8-4)88-80(83(87(79)85(77)81)69-51-55-71(56-52-69)89-63-35-27-19-15-11-7-3)62-60-78-74-40-32-34-42-76(74)82(86(78)88)68-49-45-66(46-50-68)38-30-26-24-22-18-14-10-6-2/h31-34,39-62,81-82H,5-30,35-38,63-64H2,1-4H3
InChIKeyUZSJDCWZRUJXEK-UHFFFAOYSA-N
XLogP26.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.81
LogP ≤ 526.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene?
The IUPAC name of 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene (CID 20754174) is 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene is CCCCCCCCCCc1ccc(C2c3ccccc3-c3ccc4c(-c5ccc(OCCCCCCCC)cc5)c5c6c(ccc5c(-c5ccc(OCCCCCCCC)cc5)c4c32)-c2ccccc2C6c2ccc(CCCCCCCCCC)cc2)cc1.
What is the InChIKey of 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene?
The InChIKey is UZSJDCWZRUJXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H106O2/c1-5-9-13-17-21-23-25-29-37-65-43-47-67(48-44-65)81-75-41-33-31-39-73(75)77-59-61-79-84(70-53-57-72(58-54-70)90-64-36-28-20-16-12-8-4)88-80(83(87(79)85(77)81)69-51-55-71(56-52-69)89-63-35-27-19-15-11-7-3)62-60-78-74-40-32-34-42-76(74)82(86(78)88)68-49-45-66(46-50-68)38-30-26-24-22-18-14-10-6-2/h31-34,39-62,81-82H,5-30,35-38,63-64H2,1-4H3.
What are the key properties of 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene?
5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene has a molecular weight of 1195.81 g/mol, XLogP of 26.49, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,19-bis(4-decylphenyl)-2,16-bis(4-octoxyphenyl)heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 20754174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).