17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

C54H84O9 — CID 101397086

IUPAC17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESCCCCCCCOc1ccc(-c2cc3c(cc2-c2ccc(OCCCCCCC)c(OCCCCCCC)c2)OCCOCCOCCOCCO3)cc1OCCCCCCC
InChIInChI=1S/C54H84O9/c1-5-9-13-17-21-29-58-49-27-25-45(41-51(49)60-31-23-19-15-11-7-3)47-43-53-54(63-40-38-57-36-34-55-33-35-56-37-39-62-53)44-48(47)46-26-28-50(59-30-22-18-14-10-6-2)52(42-46)61-32-24-20-16-12-8-4/h25-28,41-44H,5-24,29-40H2,1-4H3
InChIKeyVBBKTJJTAVIXID-UHFFFAOYSA-N
MW877.26 g/mol
LogP14.24
Rot. Bonds30

About 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (PubChem CID 101397086) has the molecular formula C54H84O9 and a molecular weight of 877.26 g/mol. Its IUPAC name is 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.

Molecular Properties

Compound Name17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
PubChem CID101397086
Molecular FormulaC54H84O9
Molecular Weight877.26 g/mol
Exact Mass876.61
IUPAC Name17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESCCCCCCCOc1ccc(-c2cc3c(cc2-c2ccc(OCCCCCCC)c(OCCCCCCC)c2)OCCOCCOCCOCCO3)cc1OCCCCCCC
InChIInChI=1S/C54H84O9/c1-5-9-13-17-21-29-58-49-27-25-45(41-51(49)60-31-23-19-15-11-7-3)47-43-53-54(63-40-38-57-36-34-55-33-35-56-37-39-62-53)44-48(47)46-26-28-50(59-30-22-18-14-10-6-2)52(42-46)61-32-24-20-16-12-8-4/h25-28,41-44H,5-24,29-40H2,1-4H3
InChIKeyVBBKTJJTAVIXID-UHFFFAOYSA-N
XLogP14.24
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.26
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 14937397
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2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline
CID 118683578
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
CID 134982381
hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate
CID 177385150
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773

Frequently Asked Questions

What is the IUPAC name of 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The IUPAC name of 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (CID 101397086) is 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.
What is the SMILES notation for 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The canonical SMILES for 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is CCCCCCCOc1ccc(-c2cc3c(cc2-c2ccc(OCCCCCCC)c(OCCCCCCC)c2)OCCOCCOCCOCCO3)cc1OCCCCCCC.
What is the InChIKey of 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The InChIKey is VBBKTJJTAVIXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O9/c1-5-9-13-17-21-29-58-49-27-25-45(41-51(49)60-31-23-19-15-11-7-3)47-43-53-54(63-40-38-57-36-34-55-33-35-56-37-39-62-53)44-48(47)46-26-28-50(59-30-22-18-14-10-6-2)52(42-46)61-32-24-20-16-12-8-4/h25-28,41-44H,5-24,29-40H2,1-4H3.
What are the key properties of 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene has a molecular weight of 877.26 g/mol, XLogP of 14.24, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is sourced from PubChem (CID 101397086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).