8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate

C37H34F24N4P4 — CID 44513714

IUPAC8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
SMILESCc1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C37H34N4.4F6P/c1-29-24-32-6-7-37(29)28-41-22-14-36(15-23-41)34-10-18-39(19-11-34)26-31-4-2-30(3-5-31)25-38-16-8-33(9-17-38)35-12-20-40(27-32)21-13-35;4*1-7(2,3,4,5)6/h2-24H,25-28H2,1H3;;;;/q+4;4*-1
InChIKeyBWNMDLGUKJESGQ-UHFFFAOYSA-N
MW1114.55 g/mol
LogP18.52
Rot. Bonds

About 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate

8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate (PubChem CID 44513714) has the molecular formula C37H34F24N4P4 and a molecular weight of 1114.55 g/mol. Its IUPAC name is 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate.

Molecular Properties

Compound Name8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
PubChem CID44513714
Molecular FormulaC37H34F24N4P4
Molecular Weight1114.55 g/mol
Exact Mass1114.14
IUPAC Name8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
SMILESCc1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C37H34N4.4F6P/c1-29-24-32-6-7-37(29)28-41-22-14-36(15-23-41)34-10-18-39(19-11-34)26-31-4-2-30(3-5-31)25-38-16-8-33(9-17-38)35-12-20-40(27-32)21-13-35;4*1-7(2,3,4,5)6/h2-24H,25-28H2,1H3;;;;/q+4;4*-1
InChIKeyBWNMDLGUKJESGQ-UHFFFAOYSA-N
XLogP18.52
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.55
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate?
The IUPAC name of 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate (CID 44513714) is 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate.
What is the SMILES notation for 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate?
The canonical SMILES for 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate is Cc1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate?
The InChIKey is BWNMDLGUKJESGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4.4F6P/c1-29-24-32-6-7-37(29)28-41-22-14-36(15-23-41)34-10-18-39(19-11-34)26-31-4-2-30(3-5-31)25-38-16-8-33(9-17-38)35-12-20-40(27-32)21-13-35;4*1-7(2,3,4,5)6/h2-24H,25-28H2,1H3;;;;/q+4;4*-1.
What are the key properties of 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate?
8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate has a molecular weight of 1114.55 g/mol, XLogP of 18.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate is sourced from PubChem (CID 44513714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).