38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate

C36H33F24N5OP4 — CID 10653819

IUPAC38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate
SMILESCOc1c2cccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(n1)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/C36H33N5O.4F6P/c1-42-36-32-4-2-5-33(36)25-39-18-10-29(11-19-39)31-14-22-41(23-15-31)27-35-7-3-6-34(37-35)26-40-20-12-30(13-21-40)28-8-16-38(24-32)17-9-28;4*1-7(2,3,4,5)6/h2-23H,24-27H2,1H3;;;;/q+4;4*-1
InChIKeyCUCSYFNXJABVRO-UHFFFAOYSA-N
MW1131.54 g/mol
LogP17.61
Rot. Bonds1

About 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate

38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate (PubChem CID 10653819) has the molecular formula C36H33F24N5OP4 and a molecular weight of 1131.54 g/mol. Its IUPAC name is 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate.

Molecular Properties

Compound Name38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate
PubChem CID10653819
Molecular FormulaC36H33F24N5OP4
Molecular Weight1131.54 g/mol
Exact Mass1131.13
IUPAC Name38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate
SMILESCOc1c2cccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(n1)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/C36H33N5O.4F6P/c1-42-36-32-4-2-5-33(36)25-39-18-10-29(11-19-39)31-14-22-41(23-15-31)27-35-7-3-6-34(37-35)26-40-20-12-30(13-21-40)28-8-16-38(24-32)17-9-28;4*1-7(2,3,4,5)6/h2-23H,24-27H2,1H3;;;;/q+4;4*-1
InChIKeyCUCSYFNXJABVRO-UHFFFAOYSA-N
XLogP17.61
TPSA37.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.54
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate?
The IUPAC name of 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate (CID 10653819) is 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate.
What is the SMILES notation for 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate?
The canonical SMILES for 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate is COc1c2cccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(n1)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 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate?
The InChIKey is CUCSYFNXJABVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O.4F6P/c1-42-36-32-4-2-5-33(36)25-39-18-10-29(11-19-39)31-14-22-41(23-15-31)27-35-7-3-6-34(37-35)26-40-20-12-30(13-21-40)28-8-16-38(24-32)17-9-28;4*1-7(2,3,4,5)6/h2-23H,24-27H2,1H3;;;;/q+4;4*-1.
What are the key properties of 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate?
38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate has a molecular weight of 1131.54 g/mol, XLogP of 17.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 38-methoxy-33-aza-5,13,20,28-tetrazoniaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene tetrahexafluorophosphate is sourced from PubChem (CID 10653819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).