acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)

C60H55F12N5O12S4 — CID 139187109

IUPACacetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)
SMILESCC#N.Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C27H26N2.C2H3N.4CHF3O3S/c2*1-17-8-12-28-14-10-21-18(2)19(3)22-11-15-29-13-9-20-6-4-5-7-23(20)27(29)26(22)25(21)24(28)16-17;1-2-3;4*2-1(3,4)8(5,6)7/h2*4-9,12-13,16H,10-11,14-15H2,1-3H3;1H3;4*(H,5,6,7)/q2*+2;;;;;/p-4
InChIKeySMMYMDZOUCRNKL-UHFFFAOYSA-J
MW1394.37 g/mol
LogP10.31
Rot. Bonds

About acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)

acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene) (PubChem CID 139187109) has the molecular formula C60H55F12N5O12S4 and a molecular weight of 1394.37 g/mol. Its IUPAC name is acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene).

Molecular Properties

Compound Nameacetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)
PubChem CID139187109
Molecular FormulaC60H55F12N5O12S4
Molecular Weight1394.37 g/mol
Exact Mass1393.25
IUPAC Nameacetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)
SMILESCC#N.Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C27H26N2.C2H3N.4CHF3O3S/c2*1-17-8-12-28-14-10-21-18(2)19(3)22-11-15-29-13-9-20-6-4-5-7-23(20)27(29)26(22)25(21)24(28)16-17;1-2-3;4*2-1(3,4)8(5,6)7/h2*4-9,12-13,16H,10-11,14-15H2,1-3H3;1H3;4*(H,5,6,7)/q2*+2;;;;;/p-4
InChIKeySMMYMDZOUCRNKL-UHFFFAOYSA-J
XLogP10.31
TPSA268.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.37
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene) with MolForge

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Related Compounds

5,20-bis[(E)-2-(1H-indol-3-yl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457055
7,18-bis[(E)-2-[4-(1,2,2-triphenylvinyl)phenyl]vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457087
12,13-dimethyl-5,20-bis[(E)-2-(4-phenylcyclopenta-1,3-dien-1-yl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457096
12,13-dimethyl-5,20-bis[(E)-2-(10-methyl-9-anthryl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457112
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaen-5-yl]vinyl]-N,N-dimethyl-aniline;trifluoromethanesulfonate
CID 176457137
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
12,13-dimethyl-7,18-bis[(E)-2-(1-methylindol-2-yl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457216
11-(4-Methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 50992466
2-Pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
CID 71567717
trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;hexakis(trifluoromethanesulfonate)
CID 71656186
Acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
CID 139042190
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)?
The IUPAC name of acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene) (CID 139187109) is acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene).
What is the SMILES notation for acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)?
The canonical SMILES for acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene) is CC#N.Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.Cc1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)?
The InChIKey is SMMYMDZOUCRNKL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C27H26N2.C2H3N.4CHF3O3S/c2*1-17-8-12-28-14-10-21-18(2)19(3)22-11-15-29-13-9-20-6-4-5-7-23(20)27(29)26(22)25(21)24(28)16-17;1-2-3;4*2-1(3,4)8(5,6)7/h2*4-9,12-13,16H,10-11,14-15H2,1-3H3;1H3;4*(H,5,6,7)/q2*+2;;;;;/p-4.
What are the key properties of acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene)?
acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene) has a molecular weight of 1394.37 g/mol, XLogP of 10.31, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tetrakis(trifluoromethanesulfonate);bis(5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene) is sourced from PubChem (CID 139187109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).