bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate

C34H38F24N10P4 — CID 139159303

IUPACbis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate
SMILESCC#N.CC#N.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.c1ccc2c(c1)Cn1cc[n+](c1)C[n+]1ccn(c1)Cc1ccccc1Cn1cc[n+](c1)C[n+]1ccn(c1)C2
InChIInChI=1S/C30H32N8.2C2H3N.4F6P/c1-2-6-28-18-32-10-14-36(22-32)26-38-16-12-34(24-38)20-30-8-4-3-7-29(30)19-33-11-15-37(23-33)25-35-13-9-31(21-35)17-27(28)5-1;2*1-2-3;4*1-7(2,3,4,5)6/h1-16,21-24H,17-20,25-26H2;2*1H3;;;;/q+4;;;4*-1
InChIKeyBZLSJXWPDMZPGJ-UHFFFAOYSA-N
MW1166.60 g/mol
LogP16.15
Rot. Bonds

About bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate

bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate (PubChem CID 139159303) has the molecular formula C34H38F24N10P4 and a molecular weight of 1166.60 g/mol. Its IUPAC name is bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate
PubChem CID139159303
Molecular FormulaC34H38F24N10P4
Molecular Weight1166.60 g/mol
Exact Mass1166.18
IUPAC Namebis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate
SMILESCC#N.CC#N.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.c1ccc2c(c1)Cn1cc[n+](c1)C[n+]1ccn(c1)Cc1ccccc1Cn1cc[n+](c1)C[n+]1ccn(c1)C2
InChIInChI=1S/C30H32N8.2C2H3N.4F6P/c1-2-6-28-18-32-10-14-36(22-32)26-38-16-12-34(24-38)20-30-8-4-3-7-29(30)19-33-11-15-37(23-33)25-35-13-9-31(21-35)17-27(28)5-1;2*1-2-3;4*1-7(2,3,4,5)6/h1-16,21-24H,17-20,25-26H2;2*1H3;;;;/q+4;;;4*-1
InChIKeyBZLSJXWPDMZPGJ-UHFFFAOYSA-N
XLogP16.15
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.60
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate?
The IUPAC name of bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate (CID 139159303) is bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate?
The canonical SMILES for bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate is CC#N.CC#N.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.c1ccc2c(c1)Cn1cc[n+](c1)C[n+]1ccn(c1)Cc1ccccc1Cn1cc[n+](c1)C[n+]1ccn(c1)C2.
What is the InChIKey of bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate?
The InChIKey is BZLSJXWPDMZPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8.2C2H3N.4F6P/c1-2-6-28-18-32-10-14-36(22-32)26-38-16-12-34(24-38)20-30-8-4-3-7-29(30)19-33-11-15-37(23-33)25-35-13-9-31(21-35)17-27(28)5-1;2*1-2-3;4*1-7(2,3,4,5)6/h1-16,21-24H,17-20,25-26H2;2*1H3;;;;/q+4;;;4*-1.
What are the key properties of bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate?
bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate has a molecular weight of 1166.60 g/mol, XLogP of 16.15, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate is sourced from PubChem (CID 139159303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).