17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene

C50H64FNO6 — CID 171762099

IUPAC17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c(cc(OCCCCC)c4oc(-c5ccccc5F)nc43)c2cc1OCCCCC
InChIInChI=1S/C50H64FNO6/c1-6-11-18-25-53-42-30-36-37-31-44(55-27-20-13-8-3)45(56-28-21-14-9-4)33-39(37)47-40(38(36)32-43(42)54-26-19-12-7-2)34-46(57-29-22-15-10-5)49-48(47)52-50(58-49)35-23-16-17-24-41(35)51/h16-17,23-24,30-34H,6-15,18-22,25-29H2,1-5H3
InChIKeyNOHRBIKCYQJCIX-UHFFFAOYSA-N
MW794.06 g/mol
LogP14.94
Rot. Bonds26

About 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene

17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene (PubChem CID 171762099) has the molecular formula C50H64FNO6 and a molecular weight of 794.06 g/mol. Its IUPAC name is 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene.

Molecular Properties

Compound Name17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
PubChem CID171762099
Molecular FormulaC50H64FNO6
Molecular Weight794.06 g/mol
Exact Mass793.47
IUPAC Name17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c(cc(OCCCCC)c4oc(-c5ccccc5F)nc43)c2cc1OCCCCC
InChIInChI=1S/C50H64FNO6/c1-6-11-18-25-53-42-30-36-37-31-44(55-27-20-13-8-3)45(56-28-21-14-9-4)33-39(37)47-40(38(36)32-43(42)54-26-19-12-7-2)34-46(57-29-22-15-10-5)49-48(47)52-50(58-49)35-23-16-17-24-41(35)51/h16-17,23-24,30-34H,6-15,18-22,25-29H2,1-5H3
InChIKeyNOHRBIKCYQJCIX-UHFFFAOYSA-N
XLogP14.94
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene with MolForge

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Related Compounds

17-(2-bromophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
CID 171762091
17-(3-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
CID 171762097
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
17-anthracen-9-yl-4,5,10,11,20-pentamethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
CID 175618078
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508

Frequently Asked Questions

What is the IUPAC name of 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The IUPAC name of 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene (CID 171762099) is 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene.
What is the SMILES notation for 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The canonical SMILES for 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c(cc(OCCCCC)c4oc(-c5ccccc5F)nc43)c2cc1OCCCCC.
What is the InChIKey of 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The InChIKey is NOHRBIKCYQJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64FNO6/c1-6-11-18-25-53-42-30-36-37-31-44(55-27-20-13-8-3)45(56-28-21-14-9-4)33-39(37)47-40(38(36)32-43(42)54-26-19-12-7-2)34-46(57-29-22-15-10-5)49-48(47)52-50(58-49)35-23-16-17-24-41(35)51/h16-17,23-24,30-34H,6-15,18-22,25-29H2,1-5H3.
What are the key properties of 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene has a molecular weight of 794.06 g/mol, XLogP of 14.94, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-fluorophenyl)-4,5,10,11,20-pentapentoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene is sourced from PubChem (CID 171762099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).