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

C50H58O2 — CID 118651575

IUPAC7,16-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
SMILESCCCCCCCCCCc1cccc(-c2cc3c(ccc4c3ccc3c5cc(-c6cccc(CCCCCCCCCC)c6)oc5ccc34)o2)c1
InChIInChI=1S/C50H58O2/c1-3-5-7-9-11-13-15-17-21-37-23-19-25-39(33-37)49-35-45-43-27-28-44-42(41(43)29-31-47(45)51-49)30-32-48-46(44)36-50(52-48)40-26-20-24-38(34-40)22-18-16-14-12-10-8-6-4-2/h19-20,23-36H,3-18,21-22H2,1-2H3
InChIKeyLUBQPXBKBUPGOY-UHFFFAOYSA-N
MW691.01 g/mol
LogP16.19
Rot. Bonds20

About 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

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 (PubChem CID 118651575) has the molecular formula C50H58O2 and a molecular weight of 691.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,16-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
PubChem CID118651575
Molecular FormulaC50H58O2
Molecular Weight691.01 g/mol
Exact Mass690.44
IUPAC Name7,16-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
SMILESCCCCCCCCCCc1cccc(-c2cc3c(ccc4c3ccc3c5cc(-c6cccc(CCCCCCCCCC)c6)oc5ccc34)o2)c1
InChIInChI=1S/C50H58O2/c1-3-5-7-9-11-13-15-17-21-37-23-19-25-39(33-37)49-35-45-43-27-28-44-42(41(43)29-31-47(45)51-49)30-32-48-46(44)36-50(52-48)40-26-20-24-38(34-40)22-18-16-14-12-10-8-6-4-2/h19-20,23-36H,3-18,21-22H2,1-2H3
InChIKeyLUBQPXBKBUPGOY-UHFFFAOYSA-N
XLogP16.19
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 516.19
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 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 with MolForge

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Related Compounds

1,3-di(tetradecyl)benzene
CID 91053224
7,16-dipentyl-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 118651498
7,16-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 118285675
4-pentyl-8-phenylfuro[2,3-h]chromen-2-one
CID 57341440
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
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
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
2-octylazulene
CID 101406191
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 118285693
1-hexyl-3-(2-propan-2-ylphenyl)benzene
CID 173321287
2-dodecylxanthene-9-thione
CID 57217776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCc1cccc(-c2cc3c(ccc4c3ccc3c5cc(-c6cccc(CCCCCCCCCC)c6)oc5ccc34)o2)c1.
What is the InChIKey of 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?
The InChIKey is LUBQPXBKBUPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O2/c1-3-5-7-9-11-13-15-17-21-37-23-19-25-39(33-37)49-35-45-43-27-28-44-42(41(43)29-31-47(45)51-49)30-32-48-46(44)36-50(52-48)40-26-20-24-38(34-40)22-18-16-14-12-10-8-6-4-2/h19-20,23-36H,3-18,21-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 691.01 g/mol, XLogP of 16.19, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118651575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).