13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione

C28H8Br2F14N4O2 — CID 177421636

IUPAC13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione
SMILESO=C1c2cnc3c4c(Br)cc5c6c(cnc(c7c(Br)cc(c2c37)N1CC(F)(F)C(F)(F)C(F)(F)F)c64)C(=O)N5CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H8Br2F14N4O2/c29-9-1-11-13-7(21(49)47(11)5-23(31,32)25(35,36)27(39,40)41)3-46-20-16-10(30)2-12-14-8(4-45-19(18(14)16)15(9)17(13)20)22(50)48(12)6-24(33,34)26(37,38)28(42,43)44/h1-4H,5-6H2
InChIKeyPTRSEMWGBHOCHY-UHFFFAOYSA-N
MW858.18 g/mol
LogP9.64
Rot. Bonds6

About 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione

13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione (PubChem CID 177421636) has the molecular formula C28H8Br2F14N4O2 and a molecular weight of 858.18 g/mol. Its IUPAC name is 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione.

Molecular Properties

Compound Name13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione
PubChem CID177421636
Molecular FormulaC28H8Br2F14N4O2
Molecular Weight858.18 g/mol
Exact Mass855.88
IUPAC Name13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione
SMILESO=C1c2cnc3c4c(Br)cc5c6c(cnc(c7c(Br)cc(c2c37)N1CC(F)(F)C(F)(F)C(F)(F)F)c64)C(=O)N5CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H8Br2F14N4O2/c29-9-1-11-13-7(21(49)47(11)5-23(31,32)25(35,36)27(39,40)41)3-46-20-16-10(30)2-12-14-8(4-45-19(18(14)16)15(9)17(13)20)22(50)48(12)6-24(33,34)26(37,38)28(42,43)44/h1-4H,5-6H2
InChIKeyPTRSEMWGBHOCHY-UHFFFAOYSA-N
XLogP9.64
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.18
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione?
The IUPAC name of 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione (CID 177421636) is 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione.
What is the SMILES notation for 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione?
The canonical SMILES for 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione is O=C1c2cnc3c4c(Br)cc5c6c(cnc(c7c(Br)cc(c2c37)N1CC(F)(F)C(F)(F)C(F)(F)F)c64)C(=O)N5CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione?
The InChIKey is PTRSEMWGBHOCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8Br2F14N4O2/c29-9-1-11-13-7(21(49)47(11)5-23(31,32)25(35,36)27(39,40)41)3-46-20-16-10(30)2-12-14-8(4-45-19(18(14)16)15(9)17(13)20)22(50)48(12)6-24(33,34)26(37,38)28(42,43)44/h1-4H,5-6H2.
What are the key properties of 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione?
13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione has a molecular weight of 858.18 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,24-dibromo-6,16-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),8,10,12,14,18,21-decaene-7,17-dione is sourced from PubChem (CID 177421636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).