2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene

C90H110 — CID 101237602

IUPAC2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
SMILESCCCCCCCCc1ccc(-c2cc3c(-c4ccc(CCCCCCCC)cc4)cc4c(-c5ccc(CCCCCCCC)cc5)cc5c(-c6ccc(CCCCCCCC)cc6)cc6c(-c7ccc(CCCCCCCC)cc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C90H110/c1-6-11-16-21-26-31-36-66-41-51-71(52-42-66)76-61-82-78(73-55-45-68(46-56-73)38-33-28-23-18-13-8-3)63-84-80(75-59-49-70(50-60-75)40-35-30-25-20-15-10-5)65-85-79(74-57-47-69(48-58-74)39-34-29-24-19-14-9-4)64-83-77(62-81(76)86-87(82)89(84)90(85)88(83)86)72-53-43-67(44-54-72)37-32-27-22-17-12-7-2/h41-65H,6-40H2,1-5H3
InChIKeyHDWUGHJBTRYJNH-UHFFFAOYSA-N
MW1191.87 g/mol
LogP28.62
Rot. Bonds40

About 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene

2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene (PubChem CID 101237602) has the molecular formula C90H110 and a molecular weight of 1191.87 g/mol. Its IUPAC name is 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene.

Molecular Properties

Compound Name2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
PubChem CID101237602
Molecular FormulaC90H110
Molecular Weight1191.87 g/mol
Exact Mass1190.86
IUPAC Name2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
SMILESCCCCCCCCc1ccc(-c2cc3c(-c4ccc(CCCCCCCC)cc4)cc4c(-c5ccc(CCCCCCCC)cc5)cc5c(-c6ccc(CCCCCCCC)cc6)cc6c(-c7ccc(CCCCCCCC)cc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C90H110/c1-6-11-16-21-26-31-36-66-41-51-71(52-42-66)76-61-82-78(73-55-45-68(46-56-73)38-33-28-23-18-13-8-3)63-84-80(75-59-49-70(50-60-75)40-35-30-25-20-15-10-5)65-85-79(74-57-47-69(48-58-74)39-34-29-24-19-14-9-4)64-83-77(62-81(76)86-87(82)89(84)90(85)88(83)86)72-53-43-67(44-54-72)37-32-27-22-17-12-7-2/h41-65H,6-40H2,1-5H3
InChIKeyHDWUGHJBTRYJNH-UHFFFAOYSA-N
XLogP28.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.87
LogP ≤ 528.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The IUPAC name of 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene (CID 101237602) is 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene.
What is the SMILES notation for 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The canonical SMILES for 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene is CCCCCCCCc1ccc(-c2cc3c(-c4ccc(CCCCCCCC)cc4)cc4c(-c5ccc(CCCCCCCC)cc5)cc5c(-c6ccc(CCCCCCCC)cc6)cc6c(-c7ccc(CCCCCCCC)cc7)cc2c2c6c5c4c32)cc1.
What is the InChIKey of 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The InChIKey is HDWUGHJBTRYJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H110/c1-6-11-16-21-26-31-36-66-41-51-71(52-42-66)76-61-82-78(73-55-45-68(46-56-73)38-33-28-23-18-13-8-3)63-84-80(75-59-49-70(50-60-75)40-35-30-25-20-15-10-5)65-85-79(74-57-47-69(48-58-74)39-34-29-24-19-14-9-4)64-83-77(62-81(76)86-87(82)89(84)90(85)88(83)86)72-53-43-67(44-54-72)37-32-27-22-17-12-7-2/h41-65H,6-40H2,1-5H3.
What are the key properties of 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene has a molecular weight of 1191.87 g/mol, XLogP of 28.62, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene is sourced from PubChem (CID 101237602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).