7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione

C30H14F8N4O2 — CID 170541480

IUPAC7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione
SMILESCC(C)c1c2nc3c(=O)c4c(F)c(F)c(F)c(F)c4c3nc2c(C(C)C)c2nc3c(=O)c4c(F)c(F)c(F)c(F)c4c3nc12
InChIInChI=1S/C30H14F8N4O2/c1-5(2)7-21-24(42-28-25(39-21)9-11(30(28)44)15(33)19(37)17(35)13(9)31)8(6(3)4)22-23(7)41-27-26(40-22)10-12(29(27)43)16(34)20(38)18(36)14(10)32/h5-6H,1-4H3
InChIKeyXHUPDJODDTUKKD-UHFFFAOYSA-N
MW614.45 g/mol
LogP7.14
Rot. Bonds2

About 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione

7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione (PubChem CID 170541480) has the molecular formula C30H14F8N4O2 and a molecular weight of 614.45 g/mol. Its IUPAC name is 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione.

Molecular Properties

Compound Name7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione
PubChem CID170541480
Molecular FormulaC30H14F8N4O2
Molecular Weight614.45 g/mol
Exact Mass614.10
IUPAC Name7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione
SMILESCC(C)c1c2nc3c(=O)c4c(F)c(F)c(F)c(F)c4c3nc2c(C(C)C)c2nc3c(=O)c4c(F)c(F)c(F)c(F)c4c3nc12
InChIInChI=1S/C30H14F8N4O2/c1-5(2)7-21-24(42-28-25(39-21)9-11(30(28)44)15(33)19(37)17(35)13(9)31)8(6(3)4)22-23(7)41-27-26(40-22)10-12(29(27)43)16(34)20(38)18(36)14(10)32/h5-6H,1-4H3
InChIKeyXHUPDJODDTUKKD-UHFFFAOYSA-N
XLogP7.14
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione?
The IUPAC name of 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione (CID 170541480) is 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione.
What is the SMILES notation for 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione?
The canonical SMILES for 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione is CC(C)c1c2nc3c(=O)c4c(F)c(F)c(F)c(F)c4c3nc2c(C(C)C)c2nc3c(=O)c4c(F)c(F)c(F)c(F)c4c3nc12.
What is the InChIKey of 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione?
The InChIKey is XHUPDJODDTUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F8N4O2/c1-5(2)7-21-24(42-28-25(39-21)9-11(30(28)44)15(33)19(37)17(35)13(9)31)8(6(3)4)22-23(7)41-27-26(40-22)10-12(29(27)43)16(34)20(38)18(36)14(10)32/h5-6H,1-4H3.
What are the key properties of 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione?
7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione has a molecular weight of 614.45 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10,21,22,23,24-octafluoro-2,16-di(propan-2-yl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaene-12,26-dione is sourced from PubChem (CID 170541480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).