1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane

C45H36 — CID 174084191

IUPAC1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane
SMILESCC1C2C3C4C5C6C7CC8C9C%10CC%11C%12C%13C%14C%15C%16C(C)C%17(C)C%18(C)C1(C)C21C32C43C54C65C87C96C%10%11C%127C%138C%149C%15%10C%16%17C%181C2%10C39C48C657
InChIInChI=1S/C45H36/c1-8-14-19-23-21-17-12-6-10-16-11-7-13-18-22-24-20-15-9(2)26(4)27(5)25(8,3)30(14)35(19)39(23)37(21)33(17)28(10,12)32(16)29(11,13)34(18)38(22)40(24)36(20)31(15,26)41(27,30)43(35,36)45(39,40)44(37,38)42(32,33)34/h8-24H,6-7H2,1-5H3
InChIKeyADTGRWMNKCWWIK-UHFFFAOYSA-N
MW576.78 g/mol
LogP5.44
Rot. Bonds

About 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane

1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane (PubChem CID 174084191) has the molecular formula C45H36 and a molecular weight of 576.78 g/mol. Its IUPAC name is 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane.

Molecular Properties

Compound Name1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane
PubChem CID174084191
Molecular FormulaC45H36
Molecular Weight576.78 g/mol
Exact Mass576.28
IUPAC Name1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane
SMILESCC1C2C3C4C5C6C7CC8C9C%10CC%11C%12C%13C%14C%15C%16C(C)C%17(C)C%18(C)C1(C)C21C32C43C54C65C87C96C%10%11C%127C%138C%149C%15%10C%16%17C%181C2%10C39C48C657
InChIInChI=1S/C45H36/c1-8-14-19-23-21-17-12-6-10-16-11-7-13-18-22-24-20-15-9(2)26(4)27(5)25(8,3)30(14)35(19)39(23)37(21)33(17)28(10,12)32(16)29(11,13)34(18)38(22)40(24)36(20)31(15,26)41(27,30)43(35,36)45(39,40)44(37,38)42(32,33)34/h8-24H,6-7H2,1-5H3
InChIKeyADTGRWMNKCWWIK-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane with MolForge

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Related Compounds

1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane
CID 58991895
1,2,2,3,4,5,6,7,8,9,10,22,23,24-tetradecamethyldotriacontacyclo[19.3.3.24,26.25,6.27,8.29,12.216,17.218,19.113,15.120,27.03,25.023,27.024,26.329,33.134,36.011,37.025,30.028,29.028,31.030,41.031,45.032,33.032,44.034,35.035,36.037,38.038,42.039,40.039,43.040,44.041,45.042,43]pentatetracontane
CID 59929066
tetracosahectacyclo[65.3.3.24,72.26,7.28,9.210,11.212,13.214,15.216,17.218,19.220,21.222,23.224,25.226,27.228,29.230,31.234,35.236,39.240,41.242,43.244,45.246,47.248,49.250,51.252,53.254,55.256,57.258,59.260,61.262,63.264,65.166,73.03,71.069,73.070,72.3101,103.275,78.15,132.179,131.180,130.181,129.182,128.183,127.184,126.185,125.186,124.187,123.188,122.189,121.190,120.191,119.192,118.193,117.194,116.195,115.196,114.197,113.198,112.199,111.1100,110.032,106.038,104.071,76.074,75.074,77.076,133.077,160.078,79.080,81.082,83.084,85.086,87.088,89.090,91.092,93.094,95.096,97.098,99.0100,101.0102,103.0102,157.0104,105.0105,156.0106,107.0107,156.0108,109.0108,157.0109,158.0110,111.0112,113.0114,115.0116,117.0118,119.0120,121.0122,123.0124,125.0126,127.0128,129.0130,131.0132,159.0133,160.0134,135.0134,159.0135,136.0136,137.0137,138.0138,139.0139,140.0140,141.0141,142.0142,143.0143,144.0144,145.0145,146.0146,147.0147,148.0148,149.0149,150.0150,151.0151,152.0152,153.0153,154.0154,155.0155,158]hexacontahectane
CID 140590369
CID 20686197
CID 20686197
4,5,5,6,7,8,14,15-octamethylnonacyclo[8.6.0.01,12.02,7.02,9.03,6.03,16.04,15.013,16]hexadecane
CID 143863315
CID 20652954
CID 20652954
octatetracontacyclo[21.5.5.44,32.25,6.27,8.211,12.213,14.218,19.220,21.115,17.122,33.03,29.025,33.026,32.027,31.028,30.536,40.346,50.244,45.135,39.137,51.09,47.029,38.030,37.031,36.034,35.034,39.038,51.040,41.041,59.042,43.042,57.043,44.045,46.047,48.048,55.049,50.049,54.052,53.052,62.053,61.054,60.055,56.056,60.057,59.058,61.058,63.062,63]trihexacontane
CID 140616722
dotetracontacyclo[19.5.5.44,30.26,7.210,11.212,13.214,17.218,19.120,31.03,27.023,31.024,30.025,29.026,28.534,38.239,42.15,46.133,37.143,45.08,44.016,40.027,36.028,35.029,34.032,33.032,37.035,54.036,47.038,39.040,41.041,50.042,43.044,45.046,53.047,54.048,49.048,53.049,52.050,51.051,56.052,55.055,56]hexapentacontane
CID 59751642
CID 58783092
CID 58783092
tetrapentacontacyclo[23.5.5.44,34.26,7.28,9.212,13.214,15.216,19.220,21.222,23.124,35.03,31.027,35.028,34.029,33.030,32.538,42.443,44.349,53.247,48.15,54.137,41.010,50.018,46.031,40.032,39.033,38.036,37.036,41.039,68.040,55.042,43.044,45.045,60.046,47.048,49.050,51.051,58.052,53.052,57.054,67.055,68.056,63.056,67.057,62.058,59.059,62.060,61.061,64.063,66.064,65.065,70.066,69.069,70]heptacontane
CID 20651980
CID 20714832
CID 20714832
CID 59104663
CID 59104663

Frequently Asked Questions

What is the IUPAC name of 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane?
The IUPAC name of 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane (CID 174084191) is 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane.
What is the SMILES notation for 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane?
The canonical SMILES for 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane is CC1C2C3C4C5C6C7CC8C9C%10CC%11C%12C%13C%14C%15C%16C(C)C%17(C)C%18(C)C1(C)C21C32C43C54C65C87C96C%10%11C%127C%138C%149C%15%10C%16%17C%181C2%10C39C48C657.
What is the InChIKey of 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane?
The InChIKey is ADTGRWMNKCWWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36/c1-8-14-19-23-21-17-12-6-10-16-11-7-13-18-22-24-20-15-9(2)26(4)27(5)25(8,3)30(14)35(19)39(23)37(21)33(17)28(10,12)32(16)29(11,13)34(18)38(22)40(24)36(20)31(15,26)41(27,30)43(35,36)45(39,40)44(37,38)42(32,33)34/h8-24H,6-7H2,1-5H3.
What are the key properties of 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane?
1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane has a molecular weight of 576.78 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane is sourced from PubChem (CID 174084191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).