acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate

C35H31F12N3OP2 — CID 139051070

IUPACacetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate
SMILESCC#N.COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C33H28N2O.C2H3N.2F6P/c1-36-29-12-11-27-20-23(7-8-28(27)22-29)5-6-24-13-17-35-19-15-26-10-9-25-14-18-34-16-3-2-4-30(34)32(25)33(26)31(35)21-24;1-2-3;2*1-7(2,3,4,5)6/h2-13,16-17,20-22H,14-15,18-19H2,1H3;1H3;;/q+2;;2*-1/b6-5+;;;
InChIKeyRJAIOAUACJBLLD-FWMLTEASSA-N
MW799.58 g/mol
LogP13.33
Rot. Bonds3

About acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate

acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate (PubChem CID 139051070) has the molecular formula C35H31F12N3OP2 and a molecular weight of 799.58 g/mol. Its IUPAC name is acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate
PubChem CID139051070
Molecular FormulaC35H31F12N3OP2
Molecular Weight799.58 g/mol
Exact Mass799.18
IUPAC Nameacetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate
SMILESCC#N.COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C33H28N2O.C2H3N.2F6P/c1-36-29-12-11-27-20-23(7-8-28(27)22-29)5-6-24-13-17-35-19-15-26-10-9-25-14-18-34-16-3-2-4-30(34)32(25)33(26)31(35)21-24;1-2-3;2*1-7(2,3,4,5)6/h2-13,16-17,20-22H,14-15,18-19H2,1H3;1H3;;/q+2;;2*-1/b6-5+;;;
InChIKeyRJAIOAUACJBLLD-FWMLTEASSA-N
XLogP13.33
TPSA40.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.58
LogP ≤ 513.33
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 acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate with MolForge

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Related Compounds

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4-[4-(6-Methoxynaphthalen-2-yl)benzyl]pyridine
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Methyl 3-phenyl-7-isoquinolinyl ether
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CID 10546465
3-(6-Methoxynaphth-2-ylmethylene)anabaseine
CID 15982063
16,16-Bis(3-methoxyphenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324440
3-(2-Methoxy-6-pyridin-3-yl-1-naphthyl)pyridine
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3-[6-Methoxy-3-(4-methoxybenzyl)naphthalen-2-yl]pyridine
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4-[6-Methoxy-3-(4-methoxybenzyl)naphthalen-2-yl]isoquinoline
CID 25131494
2,3-Dimethoxynaphtho[1,2-b]quinolizin-8-ium
CID 424686

Frequently Asked Questions

What is the IUPAC name of acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate?
The IUPAC name of acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate (CID 139051070) is acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate.
What is the SMILES notation for acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate?
The canonical SMILES for acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate is CC#N.COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate?
The InChIKey is RJAIOAUACJBLLD-FWMLTEASSA-N. The full InChI is InChI=1S/C33H28N2O.C2H3N.2F6P/c1-36-29-12-11-27-20-23(7-8-28(27)22-29)5-6-24-13-17-35-19-15-26-10-9-25-14-18-34-16-3-2-4-30(34)32(25)33(26)31(35)21-24;1-2-3;2*1-7(2,3,4,5)6/h2-13,16-17,20-22H,14-15,18-19H2,1H3;1H3;;/q+2;;2*-1/b6-5+;;;.
What are the key properties of acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate?
acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate has a molecular weight of 799.58 g/mol, XLogP of 13.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;dihexafluorophosphate is sourced from PubChem (CID 139051070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).