5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one

C52H26F4N2O5 — CID 163713455

IUPAC5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one
SMILESO=c1c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)ccc5ccc(Oc6ccccc6)c(c6c(Oc7ccccc7)cc(c2c36)c2nc3c(F)c(F)c(F)c(F)c3n12)c54
InChIInChI=1S/C52H26F4N2O5/c53-45-46(54)48(56)50-49(47(45)55)57-51-32-25-36(62-30-17-9-3-10-18-30)42-40-34(60-28-13-5-1-6-14-28)23-21-27-22-24-35(61-29-15-7-2-8-16-29)41(38(27)40)43-37(63-31-19-11-4-12-20-31)26-33(39(32)44(42)43)52(59)58(50)51/h1-26H
InChIKeyKLHAMDLONGIAHN-UHFFFAOYSA-N
MW834.78 g/mol
LogP14.21
Rot. Bonds8

About 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one

5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one (PubChem CID 163713455) has the molecular formula C52H26F4N2O5 and a molecular weight of 834.78 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one
PubChem CID163713455
Molecular FormulaC52H26F4N2O5
Molecular Weight834.78 g/mol
Exact Mass834.18
IUPAC Name5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one
SMILESO=c1c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)ccc5ccc(Oc6ccccc6)c(c6c(Oc7ccccc7)cc(c2c36)c2nc3c(F)c(F)c(F)c(F)c3n12)c54
InChIInChI=1S/C52H26F4N2O5/c53-45-46(54)48(56)50-49(47(45)55)57-51-32-25-36(62-30-17-9-3-10-18-30)42-40-34(60-28-13-5-1-6-14-28)23-21-27-22-24-35(61-29-15-7-2-8-16-29)41(38(27)40)43-37(63-31-19-11-4-12-20-31)26-33(39(32)44(42)43)52(59)58(50)51/h1-26H
InChIKeyKLHAMDLONGIAHN-UHFFFAOYSA-N
XLogP14.21
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.78
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one?
The IUPAC name of 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one (CID 163713455) is 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one.
What is the SMILES notation for 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one?
The canonical SMILES for 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one is O=c1c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)ccc5ccc(Oc6ccccc6)c(c6c(Oc7ccccc7)cc(c2c36)c2nc3c(F)c(F)c(F)c(F)c3n12)c54.
What is the InChIKey of 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one?
The InChIKey is KLHAMDLONGIAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F4N2O5/c53-45-46(54)48(56)50-49(47(45)55)57-51-32-25-36(62-30-17-9-3-10-18-30)42-40-34(60-28-13-5-1-6-14-28)23-21-27-22-24-35(61-29-15-7-2-8-16-29)41(38(27)40)43-37(63-31-19-11-4-12-20-31)26-33(39(32)44(42)43)52(59)58(50)51/h1-26H.
What are the key properties of 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one?
5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one has a molecular weight of 834.78 g/mol, XLogP of 14.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one is sourced from PubChem (CID 163713455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).