acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate

C90H103F12N3O16P2 — CID 139185069

IUPACacetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate
SMILESCC#N.CC12c3ccccc3C(C)(c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)c1cc3c(cc12)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2c3ccccc3c(C[NH2+]Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C58H70O16.C30H28N2.C2H3N.2F6P/c1-57-43-9-3-4-10-44(43)58(2,47-41-55-53(39-45(47)57)71-35-27-63-19-15-59-23-31-67-49-11-5-7-13-51(49)69-33-25-61-17-21-65-29-37-73-55)48-42-56-54(40-46(48)57)72-36-28-64-20-16-60-24-32-68-50-12-6-8-14-52(50)70-34-26-62-18-22-66-30-38-74-56;1-3-11-23(12-4-1)19-31-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-32-20-24-13-5-2-6-14-24;1-2-3;2*1-7(2,3,4,5)6/h3-14,39-42H,15-38H2,1-2H3;1-18,31-32H,19-22H2;1H3;;/q;;;2*-1/p+2
InChIKeyGSNRHMLOGMQBOQ-UHFFFAOYSA-P
MW1772.74 g/mol
LogP19.43
Rot. Bonds8

About acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate

acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate (PubChem CID 139185069) has the molecular formula C90H103F12N3O16P2 and a molecular weight of 1772.74 g/mol. Its IUPAC name is acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate
PubChem CID139185069
Molecular FormulaC90H103F12N3O16P2
Molecular Weight1772.74 g/mol
Exact Mass1771.66
IUPAC Nameacetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate
SMILESCC#N.CC12c3ccccc3C(C)(c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)c1cc3c(cc12)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2c3ccccc3c(C[NH2+]Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C58H70O16.C30H28N2.C2H3N.2F6P/c1-57-43-9-3-4-10-44(43)58(2,47-41-55-53(39-45(47)57)71-35-27-63-19-15-59-23-31-67-49-11-5-7-13-51(49)69-33-25-61-17-21-65-29-37-73-55)48-42-56-54(40-46(48)57)72-36-28-64-20-16-60-24-32-68-50-12-6-8-14-52(50)70-34-26-62-18-22-66-30-38-74-56;1-3-11-23(12-4-1)19-31-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-32-20-24-13-5-2-6-14-24;1-2-3;2*1-7(2,3,4,5)6/h3-14,39-42H,15-38H2,1-2H3;1-18,31-32H,19-22H2;1H3;;/q;;;2*-1/p+2
InChIKeyGSNRHMLOGMQBOQ-UHFFFAOYSA-P
XLogP19.43
TPSA204.69 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.74
LogP ≤ 519.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate with MolForge

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Related Compounds

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CID 102450039

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate?
The IUPAC name of acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate (CID 139185069) is acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate.
What is the SMILES notation for acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate?
The canonical SMILES for acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate is CC#N.CC12c3ccccc3C(C)(c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)c1cc3c(cc12)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2c3ccccc3c(C[NH2+]Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate?
The InChIKey is GSNRHMLOGMQBOQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C58H70O16.C30H28N2.C2H3N.2F6P/c1-57-43-9-3-4-10-44(43)58(2,47-41-55-53(39-45(47)57)71-35-27-63-19-15-59-23-31-67-49-11-5-7-13-51(49)69-33-25-61-17-21-65-29-37-73-55)48-42-56-54(40-46(48)57)72-36-28-64-20-16-60-24-32-68-50-12-6-8-14-52(50)70-34-26-62-18-22-66-30-38-74-56;1-3-11-23(12-4-1)19-31-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-32-20-24-13-5-2-6-14-24;1-2-3;2*1-7(2,3,4,5)6/h3-14,39-42H,15-38H2,1-2H3;1-18,31-32H,19-22H2;1H3;;/q;;;2*-1/p+2.
What are the key properties of acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate?
acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate has a molecular weight of 1772.74 g/mol, XLogP of 19.43, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate is sourced from PubChem (CID 139185069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).