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

C46H50O2 — CID 118285675

IUPAC7,16-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
SMILESCCCCCCCCc1ccc(-c2ccc3oc4c(ccc5c6cc(-c7ccc(CCCCCCCC)cc7)ccc6oc54)c3c2)cc1
InChIInChI=1S/C46H50O2/c1-3-5-7-9-11-13-15-33-17-21-35(22-18-33)37-25-29-43-41(31-37)39-27-28-40-42-32-38(26-30-44(42)48-46(40)45(39)47-43)36-23-19-34(20-24-36)16-14-12-10-8-6-4-2/h17-32H,3-16H2,1-2H3
InChIKeyQTBNXLUFDCSXTC-UHFFFAOYSA-N
MW634.90 g/mol
LogP14.63
Rot. Bonds16

About 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

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 (PubChem CID 118285675) has the molecular formula C46H50O2 and a molecular weight of 634.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,16-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
PubChem CID118285675
Molecular FormulaC46H50O2
Molecular Weight634.90 g/mol
Exact Mass634.38
IUPAC Name7,16-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
SMILESCCCCCCCCc1ccc(-c2ccc3oc4c(ccc5c6cc(-c7ccc(CCCCCCCC)cc7)ccc6oc54)c3c2)cc1
InChIInChI=1S/C46H50O2/c1-3-5-7-9-11-13-15-33-17-21-35(22-18-33)37-25-29-43-41(31-37)39-27-28-40-42-32-38(26-30-44(42)48-46(40)45(39)47-43)36-23-19-34(20-24-36)16-14-12-10-8-6-4-2/h17-32H,3-16H2,1-2H3
InChIKeyQTBNXLUFDCSXTC-UHFFFAOYSA-N
XLogP14.63
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7,17-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
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
8,23-didecyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 132595717
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
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
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione
CID 141229984
4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992
4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
CID 141230103
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1ccc(-c2ccc3oc4c(ccc5c6cc(-c7ccc(CCCCCCCC)cc7)ccc6oc54)c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is QTBNXLUFDCSXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O2/c1-3-5-7-9-11-13-15-33-17-21-35(22-18-33)37-25-29-43-41(31-37)39-27-28-40-42-32-38(26-30-44(42)48-46(40)45(39)47-43)36-23-19-34(20-24-36)16-14-12-10-8-6-4-2/h17-32H,3-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 634.90 g/mol, XLogP of 14.63, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118285675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).