6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene

C58H68O2 — CID 58410843

IUPAC6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4ccc5c6cc7oc(-c8ccc(CCCCCCCCCCCC)cc8)cc7cc6ccc5c4cc3o2)cc1
InChIInChI=1S/C58H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-29-45(30-26-43)55-39-49-37-47-33-35-52-51(53(47)41-57(49)59-55)36-34-48-38-50-40-56(60-58(50)42-54(48)52)46-31-27-44(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-42H,3-24H2,1-2H3
InChIKeyHQZHJZPXQLOAER-UHFFFAOYSA-N
MW797.18 g/mol
LogP18.90
Rot. Bonds24

About 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene

6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene (PubChem CID 58410843) has the molecular formula C58H68O2 and a molecular weight of 797.18 g/mol. Its IUPAC name is 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene.

Molecular Properties

Compound Name6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
PubChem CID58410843
Molecular FormulaC58H68O2
Molecular Weight797.18 g/mol
Exact Mass796.52
IUPAC Name6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4ccc5c6cc7oc(-c8ccc(CCCCCCCCCCCC)cc8)cc7cc6ccc5c4cc3o2)cc1
InChIInChI=1S/C58H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-29-45(30-26-43)55-39-49-37-47-33-35-52-51(53(47)41-57(49)59-55)36-34-48-38-50-40-56(60-58(50)42-54(48)52)46-31-27-44(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-42H,3-24H2,1-2H3
InChIKeyHQZHJZPXQLOAER-UHFFFAOYSA-N
XLogP18.90
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.18
LogP ≤ 518.90
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_3', 'substructure': 'N/A'}

Analyze 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene with MolForge

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Related Compounds

6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 156674973
6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411060
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
7,17-bis(4-octylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149834
7-butoxy-3-(4-heptylphenyl)isochromen-1-one
CID 134190942
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
6,17-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285670
7,16-bis(3-decylphenyl)-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651575
17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260121
17-nonyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260100

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The IUPAC name of 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene (CID 58410843) is 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene.
What is the SMILES notation for 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The canonical SMILES for 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene is CCCCCCCCCCCCc1ccc(-c2cc3cc4ccc5c6cc7oc(-c8ccc(CCCCCCCCCCCC)cc8)cc7cc6ccc5c4cc3o2)cc1.
What is the InChIKey of 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The InChIKey is HQZHJZPXQLOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-29-45(30-26-43)55-39-49-37-47-33-35-52-51(53(47)41-57(49)59-55)36-34-48-38-50-40-56(60-58(50)42-54(48)52)46-31-27-44(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-42H,3-24H2,1-2H3.
What are the key properties of 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene has a molecular weight of 797.18 g/mol, XLogP of 18.90, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene is sourced from PubChem (CID 58410843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).