(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate

C44H25F3N4O3S — CID 162487166

IUPAC(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C44H25F3N4O3S/c45-44(46,47)55(52,53)54-28-23-24-29-32(25-28)43-48-33-19-9-12-22-36(33)51(43)42-37(29)40-38(30-17-7-10-20-34(30)49(40)26-13-3-1-4-14-26)41-39(42)31-18-8-11-21-35(31)50(41)27-15-5-2-6-16-27/h1-25H
InChIKeyCJLMRHFANABIBA-UHFFFAOYSA-N
MW746.77 g/mol
LogP11.22
Rot. Bonds4

About (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate

(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate (PubChem CID 162487166) has the molecular formula C44H25F3N4O3S and a molecular weight of 746.77 g/mol. Its IUPAC name is (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate
PubChem CID162487166
Molecular FormulaC44H25F3N4O3S
Molecular Weight746.77 g/mol
Exact Mass746.16
IUPAC Name(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C44H25F3N4O3S/c45-44(46,47)55(52,53)54-28-23-24-29-32(25-28)43-48-33-19-9-12-22-36(33)51(43)42-37(29)40-38(30-17-7-10-20-34(30)49(40)26-13-3-1-4-14-26)41-39(42)31-18-8-11-21-35(31)50(41)27-15-5-2-6-16-27/h1-25H
InChIKeyCJLMRHFANABIBA-UHFFFAOYSA-N
XLogP11.22
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
(7-phenylbenzo[c]carbazol-10-yl) trifluoromethanesulfonate
CID 121357430
19,34-diphenyl-2,9,19,34-tetrazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene
CID 159807385
19,33-diphenyl-2,9,19,33-tetrazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),3,5,7,9,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
CID 159653309
10,33-diphenyl-10,15,22,33-tetrazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159338083
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
CID 163825798
CID 163825798
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
4,32-diphenyl-4,15,22,32-tetrazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159338082
19-(3-phenylphenyl)-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432789
28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956783
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527

Frequently Asked Questions

What is the IUPAC name of (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate?
The IUPAC name of (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate (CID 162487166) is (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate?
The canonical SMILES for (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate?
The InChIKey is CJLMRHFANABIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25F3N4O3S/c45-44(46,47)55(52,53)54-28-23-24-29-32(25-28)43-48-33-19-9-12-22-36(33)51(43)42-37(29)40-38(30-17-7-10-20-34(30)49(40)26-13-3-1-4-14-26)41-39(42)31-18-8-11-21-35(31)50(41)27-15-5-2-6-16-27/h1-25H.
What are the key properties of (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate?
(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate has a molecular weight of 746.77 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162487166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).