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 2,2,3-trifluoropropanoate

C35H18F3GaN8O2 — CID 58403247

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 2,2,3-trifluoropropanoate
SMILESO=C(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)CF
InChIInChI=1S/C32H16N8.C3H3F3O2.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;4-1-3(5,6)2(7)8;/h1-16H;1H2,(H,7,8);/q-2;;+3/p-1
InChIKeyBYLSUDVICOISSL-UHFFFAOYSA-M
MW709.30 g/mol
LogP5.07
Rot. Bonds3

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 2,2,3-trifluoropropanoate

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 2,2,3-trifluoropropanoate (PubChem CID 58403247) has the molecular formula C35H18F3GaN8O2 and a molecular weight of 709.30 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 2,2,3-trifluoropropanoate.

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 2,2,3-trifluoropropanoate
PubChem CID58403247
Molecular FormulaC35H18F3GaN8O2
Molecular Weight709.30 g/mol
Exact Mass708.08
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 2,2,3-trifluoropropanoate
SMILESO=C(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)CF
InChIInChI=1S/C32H16N8.C3H3F3O2.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;4-1-3(5,6)2(7)8;/h1-16H;1H2,(H,7,8);/q-2;;+3/p-1
InChIKeyBYLSUDVICOISSL-UHFFFAOYSA-M
XLogP5.07
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.30
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2,2,3-trifluoropropanoate with MolForge

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Related Compounds

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CID 16685114
Magnesium phthalocyanine
CID 6791204
Vanadyl phthalocyanine
CID 59559063
29H,31H-Phthalocyanine, zinc complex
CID 2735172
Phthalocyanine Silver
CID 4149912
Silicon phthalocyanine dihydroxide
CID 4081430
Methylsilicon(IV) phthalocyanine hydroxide
CID 15282835
Aluminum phthalocyanine hydroxide
CID 16684778

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 2,2,3-trifluoropropanoate?
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 2,2,3-trifluoropropanoate (CID 58403247) 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 2,2,3-trifluoropropanoate.
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 2,2,3-trifluoropropanoate?
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 2,2,3-trifluoropropanoate is O=C(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)CF.
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 2,2,3-trifluoropropanoate?
The InChIKey is BYLSUDVICOISSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H16N8.C3H3F3O2.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;4-1-3(5,6)2(7)8;/h1-16H;1H2,(H,7,8);/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 2,2,3-trifluoropropanoate?
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 2,2,3-trifluoropropanoate has a molecular weight of 709.30 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 10 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 2,2,3-trifluoropropanoate is sourced from PubChem (CID 58403247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).