1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole

C56H64N8 — CID 101493447

IUPAC1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole
SMILESCc1c2c(C)c(Cn3cccn3)c(C)c1Cc1c(C)c(c(C)c(Cn3cccn3)c1C)Cc1c(C)c(c(C)c(Cn3cccn3)c1C)Cc1c(C)c(c(C)c(Cn3cccn3)c1C)C2
InChIInChI=1S/C56H64N8/c1-33-45-25-47-34(2)49(41(9)54(39(47)7)30-62-22-14-18-58-62)27-51-36(4)52(44(12)56(43(51)11)32-64-24-16-20-60-64)28-50-35(3)48(40(8)55(42(50)10)31-63-23-15-19-59-63)26-46(33)38(6)53(37(45)5)29-61-21-13-17-57-61/h13-24H,25-32H2,1-12H3
InChIKeyCVVQPJUTHLSAFR-UHFFFAOYSA-N
MW849.18 g/mol
LogP11.04
Rot. Bonds8

About 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole

1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole (PubChem CID 101493447) has the molecular formula C56H64N8 and a molecular weight of 849.18 g/mol. Its IUPAC name is 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole
PubChem CID101493447
Molecular FormulaC56H64N8
Molecular Weight849.18 g/mol
Exact Mass848.53
IUPAC Name1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole
SMILESCc1c2c(C)c(Cn3cccn3)c(C)c1Cc1c(C)c(c(C)c(Cn3cccn3)c1C)Cc1c(C)c(c(C)c(Cn3cccn3)c1C)Cc1c(C)c(c(C)c(Cn3cccn3)c1C)C2
InChIInChI=1S/C56H64N8/c1-33-45-25-47-34(2)49(41(9)54(39(47)7)30-62-22-14-18-58-62)27-51-36(4)52(44(12)56(43(51)11)32-64-24-16-20-60-64)28-50-35(3)48(40(8)55(42(50)10)31-63-23-15-19-59-63)26-46(33)38(6)53(37(45)5)29-61-21-13-17-57-61/h13-24H,25-32H2,1-12H3
InChIKeyCVVQPJUTHLSAFR-UHFFFAOYSA-N
XLogP11.04
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.18
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole with MolForge

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Related Compounds

1-[Anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole
CID 76332049
4,4'-(2,2'',3,3'',5,5'',6,6''-Octafluoro-5'-(2,3,5,6-tetrafluoro-4-(1-trityl-1H-pyrazol-4-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(1-trityl-1H-pyrazole)
CID 77982341
[Cu^I^4(trif)]^.^C6 H14
CID 139136565
[Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O)
CID 139136566
Hexa(pyrazol-1-ylmethyl)benzene
CID 15190545
4,4'-Bis(pyrazole-1-ylmethyl)-biphenyl
CID 90839421
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-(3-tert-butyl-2-methylphenyl)-1-propylpyrazole
CID 157218474
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane
CID 158415300
1,2-ditert-butylbenzene;tetrakis(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;1,2-ditert-butyl-4-(trifluoromethyl)benzene;methane;2,2,4,4-tetramethylpentane;2,3,4-trimethylpentane
CID 159032686
1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane
CID 160792015
2-[1-[[2,4,6-Trimethyl-3,5-bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine
CID 5241984
1-[[10-(Pyrazol-1-ylmethyl)anthracen-9-yl]methyl]pyrazole
CID 11089049

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole?
The IUPAC name of 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole (CID 101493447) is 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole.
What is the SMILES notation for 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole?
The canonical SMILES for 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole is Cc1c2c(C)c(Cn3cccn3)c(C)c1Cc1c(C)c(c(C)c(Cn3cccn3)c1C)Cc1c(C)c(c(C)c(Cn3cccn3)c1C)Cc1c(C)c(c(C)c(Cn3cccn3)c1C)C2.
What is the InChIKey of 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole?
The InChIKey is CVVQPJUTHLSAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N8/c1-33-45-25-47-34(2)49(41(9)54(39(47)7)30-62-22-14-18-58-62)27-51-36(4)52(44(12)56(43(51)11)32-64-24-16-20-60-64)28-50-35(3)48(40(8)55(42(50)10)31-63-23-15-19-59-63)26-46(33)38(6)53(37(45)5)29-61-21-13-17-57-61/h13-24H,25-32H2,1-12H3.
What are the key properties of 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole?
1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole has a molecular weight of 849.18 g/mol, XLogP of 11.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole is sourced from PubChem (CID 101493447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).