9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate

C33H16F3GaN8O3S — CID 58403232

IUPAC9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate
SMILESO=S(=O)(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)F
InChIInChI=1S/C32H16N8.CHF3O3S.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2-1(3,4)8(5,6)7;/h1-16H;(H,5,6,7);/q-2;;+3/p-1
InChIKeyIQAAVWVQEVOUAA-UHFFFAOYSA-M
MW731.33 g/mol
LogP4.79
Rot. Bonds2

About 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate

9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate (PubChem CID 58403232) has the molecular formula C33H16F3GaN8O3S and a molecular weight of 731.33 g/mol. Its IUPAC name is 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate
PubChem CID58403232
Molecular FormulaC33H16F3GaN8O3S
Molecular Weight731.33 g/mol
Exact Mass730.03
IUPAC Name9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate
SMILESO=S(=O)(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)F
InChIInChI=1S/C32H16N8.CHF3O3S.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2-1(3,4)8(5,6)7;/h1-16H;(H,5,6,7);/q-2;;+3/p-1
InChIKeyIQAAVWVQEVOUAA-UHFFFAOYSA-M
XLogP4.79
TPSA127.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.33
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lead phthalocyanine
CID 636278
Manganese, (29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 2735074
Heliogen blue sbl
CID 73759880
Aluminum phthalocyanine chloride
CID 2734951
Vanadium(IV) oxide phthalocyanine
CID 2735160
Solsperse 5000
CID 90659658
Direct blue 86
CID 53488190
Gallium, chloro(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 16685114
Magnesium phthalocyanine
CID 6791204
Vanadyl phthalocyanine
CID 59559063
29H,31H-Phthalocyanine, zinc complex
CID 2735172
Phthalocyanine Silver
CID 4149912

Frequently Asked Questions

What is the IUPAC name of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate?
The IUPAC name of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate (CID 58403232) is 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate.
What is the SMILES notation for 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate?
The canonical SMILES for 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate is O=S(=O)(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)F.
What is the InChIKey of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate?
The InChIKey is IQAAVWVQEVOUAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H16N8.CHF3O3S.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2-1(3,4)8(5,6)7;/h1-16H;(H,5,6,7);/q-2;;+3/p-1.
What are the key properties of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate?
9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate has a molecular weight of 731.33 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl trifluoromethanesulfonate is sourced from PubChem (CID 58403232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).