9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene

C52H20F24N20 — CID 58731955

IUPAC9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene
SMILESFC(F)(F)c1ccn(-c2c3c(c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c2-n2ccc(C(F)(F)F)n2)-c2nccnc2-c2c(c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c2-n2ccc(C(F)(F)F)n2)-c2nccnc2-3)n1
InChIInChI=1S/C52H20F24N20/c53-45(54,55)21-1-13-89(81-21)37-29-30(38(90-14-2-22(82-90)46(56,57)58)42(94-18-6-26(86-94)50(68,69)70)41(37)93-17-5-25(85-93)49(65,66)67)34-36(80-12-11-78-34)32-31(35-33(29)77-9-10-79-35)39(91-15-3-23(83-91)47(59,60)61)43(95-19-7-27(87-95)51(71,72)73)44(96-20-8-28(88-96)52(74,75)76)40(32)92-16-4-24(84-92)48(62,63)64/h1-20H/b33-29-,34-30-,35-31-,36-32-
InChIKeySTUQDIQQYGMUJT-QMLPHQCVSA-N
MW1380.82 g/mol
LogP13.88
Rot. Bonds8

About 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene

9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene (PubChem CID 58731955) has the molecular formula C52H20F24N20 and a molecular weight of 1380.82 g/mol. Its IUPAC name is 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene
PubChem CID58731955
Molecular FormulaC52H20F24N20
Molecular Weight1380.82 g/mol
Exact Mass1380.18
IUPAC Name9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene
SMILESFC(F)(F)c1ccn(-c2c3c(c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c2-n2ccc(C(F)(F)F)n2)-c2nccnc2-c2c(c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c2-n2ccc(C(F)(F)F)n2)-c2nccnc2-3)n1
InChIInChI=1S/C52H20F24N20/c53-45(54,55)21-1-13-89(81-21)37-29-30(38(90-14-2-22(82-90)46(56,57)58)42(94-18-6-26(86-94)50(68,69)70)41(37)93-17-5-25(85-93)49(65,66)67)34-36(80-12-11-78-34)32-31(35-33(29)77-9-10-79-35)39(91-15-3-23(83-91)47(59,60)61)43(95-19-7-27(87-95)51(71,72)73)44(96-20-8-28(88-96)52(74,75)76)40(32)92-16-4-24(84-92)48(62,63)64/h1-20H/b33-29-,34-30-,35-31-,36-32-
InChIKeySTUQDIQQYGMUJT-QMLPHQCVSA-N
XLogP13.88
TPSA194.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.82
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 154211349
1-(4-bromo-2,6-difluorophenyl)-3-(trifluoromethyl)pyrazole
CID 86707216
5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 177229961
1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 66015733
1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 54050324
7-fluoro-8-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-5-amine
CID 83164479
[4-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methanamine
CID 62287576
3-(trifluoromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
CID 79194874
1-thiophen-3-yl-3-(trifluoromethyl)pyrazole
CID 90985717
2,5-dichloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 79633439
[5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methanamine
CID 113320436
1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 66016332

Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene?
The IUPAC name of 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene (CID 58731955) is 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene.
What is the SMILES notation for 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene?
The canonical SMILES for 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene is FC(F)(F)c1ccn(-c2c3c(c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c2-n2ccc(C(F)(F)F)n2)-c2nccnc2-c2c(c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c(-n4ccc(C(F)(F)F)n4)c2-n2ccc(C(F)(F)F)n2)-c2nccnc2-3)n1.
What is the InChIKey of 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene?
The InChIKey is STUQDIQQYGMUJT-QMLPHQCVSA-N. The full InChI is InChI=1S/C52H20F24N20/c53-45(54,55)21-1-13-89(81-21)37-29-30(38(90-14-2-22(82-90)46(56,57)58)42(94-18-6-26(86-94)50(68,69)70)41(37)93-17-5-25(85-93)49(65,66)67)34-36(80-12-11-78-34)32-31(35-33(29)77-9-10-79-35)39(91-15-3-23(83-91)47(59,60)61)43(95-19-7-27(87-95)51(71,72)73)44(96-20-8-28(88-96)52(74,75)76)40(32)92-16-4-24(84-92)48(62,63)64/h1-20H/b33-29-,34-30-,35-31-,36-32-.
What are the key properties of 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene?
9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene has a molecular weight of 1380.82 g/mol, XLogP of 13.88, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,21,22,23,24-octakis[3-(trifluoromethyl)pyrazol-1-yl]-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23-dodecaene is sourced from PubChem (CID 58731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).