3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene

C90H122O4 — CID 132513797

IUPAC3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
SMILESCCCCCCCCCCCCOc1cccc(-c2c(-c3cccc(OCCCCCCCCCCCC)c3)c3c4cccc5c(-c6cccc(OCCCCCCCCCCCC)c6)c(-c6cccc(OCCCCCCCCCCCC)c6)c(c6cccc2c63)c54)c1
InChIInChI=1S/C90H122O4/c1-5-9-13-17-21-25-29-33-37-41-63-91-75-55-45-51-71(67-75)83-79-59-49-61-81-87(79)89(85(83)73-53-47-57-77(69-73)93-65-43-39-35-31-27-23-19-15-11-7-3)82-62-50-60-80-84(72-52-46-56-76(68-72)92-64-42-38-34-30-26-22-18-14-10-6-2)86(90(81)88(80)82)74-54-48-58-78(70-74)94-66-44-40-36-32-28-24-20-16-12-8-4/h45-62,67-70H,5-44,63-66H2,1-4H3
InChIKeyQSBKKALIIZUGQZ-UHFFFAOYSA-N
MW1267.96 g/mol
LogP29.04
Rot. Bonds52

About 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene

3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene (PubChem CID 132513797) has the molecular formula C90H122O4 and a molecular weight of 1267.96 g/mol. Its IUPAC name is 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene.

Molecular Properties

Compound Name3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
PubChem CID132513797
Molecular FormulaC90H122O4
Molecular Weight1267.96 g/mol
Exact Mass1266.93
IUPAC Name3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
SMILESCCCCCCCCCCCCOc1cccc(-c2c(-c3cccc(OCCCCCCCCCCCC)c3)c3c4cccc5c(-c6cccc(OCCCCCCCCCCCC)c6)c(-c6cccc(OCCCCCCCCCCCC)c6)c(c6cccc2c63)c54)c1
InChIInChI=1S/C90H122O4/c1-5-9-13-17-21-25-29-33-37-41-63-91-75-55-45-51-71(67-75)83-79-59-49-61-81-87(79)89(85(83)73-53-47-57-77(69-73)93-65-43-39-35-31-27-23-19-15-11-7-3)82-62-50-60-80-84(72-52-46-56-76(68-72)92-64-42-38-34-30-26-22-18-14-10-6-2)86(90(81)88(80)82)74-54-48-58-78(70-74)94-66-44-40-36-32-28-24-20-16-12-8-4/h45-62,67-70H,5-44,63-66H2,1-4H3
InChIKeyQSBKKALIIZUGQZ-UHFFFAOYSA-N
XLogP29.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.96
LogP ≤ 529.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene with MolForge

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
4-(3-octadecoxyphenyl)phenol
CID 91091323
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide
CID 142267650
1,2,3-tris(3-butoxyphenyl)anthracene
CID 150015640
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
3-dodecoxyphenol
CID 15719132
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230

Frequently Asked Questions

What is the IUPAC name of 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene?
The IUPAC name of 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene (CID 132513797) is 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene.
What is the SMILES notation for 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene?
The canonical SMILES for 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene is CCCCCCCCCCCCOc1cccc(-c2c(-c3cccc(OCCCCCCCCCCCC)c3)c3c4cccc5c(-c6cccc(OCCCCCCCCCCCC)c6)c(-c6cccc(OCCCCCCCCCCCC)c6)c(c6cccc2c63)c54)c1.
What is the InChIKey of 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene?
The InChIKey is QSBKKALIIZUGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H122O4/c1-5-9-13-17-21-25-29-33-37-41-63-91-75-55-45-51-71(67-75)83-79-59-49-61-81-87(79)89(85(83)73-53-47-57-77(69-73)93-65-43-39-35-31-27-23-19-15-11-7-3)82-62-50-60-80-84(72-52-46-56-76(68-72)92-64-42-38-34-30-26-22-18-14-10-6-2)86(90(81)88(80)82)74-54-48-58-78(70-74)94-66-44-40-36-32-28-24-20-16-12-8-4/h45-62,67-70H,5-44,63-66H2,1-4H3.
What are the key properties of 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene?
3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene has a molecular weight of 1267.96 g/mol, XLogP of 29.04, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene is sourced from PubChem (CID 132513797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).