7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene

C40H8Cl8F4 — CID 146843936

IUPAC7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene
SMILESFc1c(Cl)c(Cl)c(F)c2c(Cl)c3c(c(Cl)c12)-c1ccc2c4ccc5c6c(ccc(c7ccc-3c1c27)c64)-c1c-5c(Cl)c2c(F)c(Cl)c(Cl)c(F)c2c1Cl
InChIInChI=1S/C40H8Cl8F4/c41-29-21-13-5-1-9-10-2-6-15-20-16(24-23(15)31(43)27-28(32(24)44)40(52)36(48)35(47)39(27)51)8-4-12(18(10)20)11-3-7-14(19(13)17(9)11)22(21)30(42)26-25(29)37(49)33(45)34(46)38(26)50/h1-8H
InChIKeySGRPQUUGLROUSS-UHFFFAOYSA-N
MW848.12 g/mol
LogP17.12
Rot. Bonds

About 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene

7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene (PubChem CID 146843936) has the molecular formula C40H8Cl8F4 and a molecular weight of 848.12 g/mol. Its IUPAC name is 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene.

Molecular Properties

Compound Name7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene
PubChem CID146843936
Molecular FormulaC40H8Cl8F4
Molecular Weight848.12 g/mol
Exact Mass843.81
IUPAC Name7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene
SMILESFc1c(Cl)c(Cl)c(F)c2c(Cl)c3c(c(Cl)c12)-c1ccc2c4ccc5c6c(ccc(c7ccc-3c1c27)c64)-c1c-5c(Cl)c2c(F)c(Cl)c(Cl)c(F)c2c1Cl
InChIInChI=1S/C40H8Cl8F4/c41-29-21-13-5-1-9-10-2-6-15-20-16(24-23(15)31(43)27-28(32(24)44)40(52)36(48)35(47)39(27)51)8-4-12(18(10)20)11-3-7-14(19(13)17(9)11)22(21)30(42)26-25(29)37(49)33(45)34(46)38(26)50/h1-8H
InChIKeySGRPQUUGLROUSS-UHFFFAOYSA-N
XLogP17.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.12
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene?
The IUPAC name of 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene (CID 146843936) is 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene.
What is the SMILES notation for 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene?
The canonical SMILES for 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene is Fc1c(Cl)c(Cl)c(F)c2c(Cl)c3c(c(Cl)c12)-c1ccc2c4ccc5c6c(ccc(c7ccc-3c1c27)c64)-c1c-5c(Cl)c2c(F)c(Cl)c(Cl)c(F)c2c1Cl.
What is the InChIKey of 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene?
The InChIKey is SGRPQUUGLROUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H8Cl8F4/c41-29-21-13-5-1-9-10-2-6-15-20-16(24-23(15)31(43)27-28(32(24)44)40(52)36(48)35(47)39(27)51)8-4-12(18(10)20)11-3-7-14(19(13)17(9)11)22(21)30(42)26-25(29)37(49)33(45)34(46)38(26)50/h1-8H.
What are the key properties of 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene?
7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene has a molecular weight of 848.12 g/mol, XLogP of 17.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,11,14,25,28,29,32-octachloro-9,12,27,30-tetrafluoroundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,14,16,18,20,22,24,26(31),27,29,32,34(38),35,39-icosaene is sourced from PubChem (CID 146843936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).