15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene

C51H56F3N8+3 — CID 123322726

IUPAC15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene
SMILESCCCc1nn(C)c2[n+]1C=C(Cn1nc(C(C)(C)C)nc1-c1cccc[n+]1C)c1cc(C(F)(F)F)ccc1-c1cc(cc[n+]1C)CCc1ccc(cc1)CCc1ccc(C)c-2c1
InChIInChI=1S/C51H56F3N8/c1-9-12-46-56-60(8)48-42-29-37(15-14-34(42)2)22-20-35-16-18-36(19-17-35)21-23-38-26-28-59(7)45(30-38)41-25-24-40(51(52,53)54)31-43(41)39(32-61(46)48)33-62-47(44-13-10-11-27-58(44)6)55-49(57-62)50(3,4)5/h10-11,13-19,24-32H,9,12,20-23,33H2,1-8H3/q+3
InChIKeyCUGUEAOGWLLERM-UHFFFAOYSA-N
MW838.06 g/mol
LogP9.11
Rot. Bonds5

About 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene

15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene (PubChem CID 123322726) has the molecular formula C51H56F3N8+3 and a molecular weight of 838.06 g/mol. Its IUPAC name is 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene.

Molecular Properties

Compound Name15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene
PubChem CID123322726
Molecular FormulaC51H56F3N8+3
Molecular Weight838.06 g/mol
Exact Mass837.46
IUPAC Name15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene
SMILESCCCc1nn(C)c2[n+]1C=C(Cn1nc(C(C)(C)C)nc1-c1cccc[n+]1C)c1cc(C(F)(F)F)ccc1-c1cc(cc[n+]1C)CCc1ccc(cc1)CCc1ccc(C)c-2c1
InChIInChI=1S/C51H56F3N8/c1-9-12-46-56-60(8)48-42-29-37(15-14-34(42)2)22-20-35-16-18-36(19-17-35)21-23-38-26-28-59(7)45(30-38)41-25-24-40(51(52,53)54)31-43(41)39(32-61(46)48)33-62-47(44-13-10-11-27-58(44)6)55-49(57-62)50(3,4)5/h10-11,13-19,24-32H,9,12,20-23,33H2,1-8H3/q+3
InChIKeyCUGUEAOGWLLERM-UHFFFAOYSA-N
XLogP9.11
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.06
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene?
The IUPAC name of 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene (CID 123322726) is 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene.
What is the SMILES notation for 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene?
The canonical SMILES for 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene is CCCc1nn(C)c2[n+]1C=C(Cn1nc(C(C)(C)C)nc1-c1cccc[n+]1C)c1cc(C(F)(F)F)ccc1-c1cc(cc[n+]1C)CCc1ccc(cc1)CCc1ccc(C)c-2c1.
What is the InChIKey of 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene?
The InChIKey is CUGUEAOGWLLERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56F3N8/c1-9-12-46-56-60(8)48-42-29-37(15-14-34(42)2)22-20-35-16-18-36(19-17-35)21-23-38-26-28-59(7)45(30-38)41-25-24-40(51(52,53)54)31-43(41)39(32-61(46)48)33-62-47(44-13-10-11-27-58(44)6)55-49(57-62)50(3,4)5/h10-11,13-19,24-32H,9,12,20-23,33H2,1-8H3/q+3.
What are the key properties of 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene?
15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene has a molecular weight of 838.06 g/mol, XLogP of 9.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)-1,2,4-triazol-1-yl]methyl]-7,10,23-trimethyl-12-propyl-18-(trifluoromethyl)-10,11-diaza-13,23-diazoniahexacyclo[27.2.2.14,8.122,26.09,13.016,21]pentatriaconta-1(32),4(35),5,7,9(13),11,14,16(21),17,19,22,24,26(34),29(33),30-pentadecaene is sourced from PubChem (CID 123322726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).