CID 160568829

C98H100Nd2 — CID 160568829

IUPAC—
SMILESC.C.C1CCCCC2C3C4C5CC6C7C8C9C(C%10C%11C%12C%13C%14CC%15C%16C%17C%18C(C%19C%20C%21CCCCCCCCC%22C(C%23C%24CC%25C%26C%27C%19C%20%19C%21C%20C%21C%23C%24%25C%26%21C%27%20%19)C%19CC3C2%22%19)C2C3C%19C%20CC%21C%22C%23C%10C%11%10C%12%11C%13%12C%14%15C%16%13C%17%14C%182C32C%193C%21%20C%22%15C%23%10C%11%10C%12%13C%142C%153%10)C2C(CCC1)C1C3C%10C4C56C7%10C83C291.[Nd].[Nd]
InChIInChI=1S/C96H92.2CH4.2Nd/c1-3-7-11-15-24-36-26-17-27-37-25(72(24,26)27)16-12-8-4-2-6-10-14-23-45-41(57-65-49-31-19-29-39(37)55-67-63-47(23)76(45,57)82(63,65)80(49,67)74(29,31)55)43-60-70-52-34-20-32-50-68-58-42(40-44-22(13-9-5-1)46-62-66-54-38(36)28-18-30-48-64-56(40)75(44,46)81(62,64)79(48,66)73(28,30)54)59-69-51-33-21-35-53-71-61(43)84(60)91(70)87(52)77(32,34)85(50)89(68)83(58,59)90(69)86(51)78(33,35)88(53)92(71,84)96(91)93(85,87)95(89,90)94(86,88)96;;;;/h22-71H,1-21H2;2*1H4;;
InChIKeyRAHBDERXZNKLFT-UHFFFAOYSA-N
MW1566.36 g/mol
LogP15.61
Rot. Bonds

About CID 160568829

CID 160568829 (PubChem CID 160568829) has the molecular formula C98H100Nd2 and a molecular weight of 1566.36 g/mol.

Molecular Properties

Compound NameCID 160568829
PubChem CID160568829
Molecular FormulaC98H100Nd2
Molecular Weight1566.36 g/mol
Exact Mass1560.60
IUPAC Name—
SMILESC.C.C1CCCCC2C3C4C5CC6C7C8C9C(C%10C%11C%12C%13C%14CC%15C%16C%17C%18C(C%19C%20C%21CCCCCCCCC%22C(C%23C%24CC%25C%26C%27C%19C%20%19C%21C%20C%21C%23C%24%25C%26%21C%27%20%19)C%19CC3C2%22%19)C2C3C%19C%20CC%21C%22C%23C%10C%11%10C%12%11C%13%12C%14%15C%16%13C%17%14C%182C32C%193C%21%20C%22%15C%23%10C%11%10C%12%13C%142C%153%10)C2C(CCC1)C1C3C%10C4C56C7%10C83C291.[Nd].[Nd]
InChIInChI=1S/C96H92.2CH4.2Nd/c1-3-7-11-15-24-36-26-17-27-37-25(72(24,26)27)16-12-8-4-2-6-10-14-23-45-41(57-65-49-31-19-29-39(37)55-67-63-47(23)76(45,57)82(63,65)80(49,67)74(29,31)55)43-60-70-52-34-20-32-50-68-58-42(40-44-22(13-9-5-1)46-62-66-54-38(36)28-18-30-48-64-56(40)75(44,46)81(62,64)79(48,66)73(28,30)54)59-69-51-33-21-35-53-71-61(43)84(60)91(70)87(52)77(32,34)85(50)89(68)83(58,59)90(69)86(51)78(33,35)88(53)92(71,84)96(91)93(85,87)95(89,90)94(86,88)96;;;;/h22-71H,1-21H2;2*1H4;;
InChIKeyRAHBDERXZNKLFT-UHFFFAOYSA-N
XLogP15.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001566.36
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

CID 59031045
CID 59031045
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CID 59104663
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
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
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
CID 20714832
CID 20714832
CID 20652954
CID 20652954
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 162058034
CID 162058034
hentetracontacyclo[22.3.3.24,29.25,6.27,8.29,10.211,14.217,18.219,20.221,22.115,16.123,30.03,28.012,15.026,30.027,29.336,38.132,48.135,47.139,41.013,42.028,33.031,32.031,34.033,48.034,49.035,36.037,38.037,53.039,40.040,41.042,43.043,51.044,45.044,52.045,53.046,47.046,54.049,50.050,54.051,52]tetrapentacontane
CID 174150957
CID 174243814
CID 174243814

Frequently Asked Questions

What is the IUPAC name of CID 160568829?
The IUPAC name of CID 160568829 (CID 160568829) is not available.
What is the SMILES notation for CID 160568829?
The canonical SMILES for CID 160568829 is C.C.C1CCCCC2C3C4C5CC6C7C8C9C(C%10C%11C%12C%13C%14CC%15C%16C%17C%18C(C%19C%20C%21CCCCCCCCC%22C(C%23C%24CC%25C%26C%27C%19C%20%19C%21C%20C%21C%23C%24%25C%26%21C%27%20%19)C%19CC3C2%22%19)C2C3C%19C%20CC%21C%22C%23C%10C%11%10C%12%11C%13%12C%14%15C%16%13C%17%14C%182C32C%193C%21%20C%22%15C%23%10C%11%10C%12%13C%142C%153%10)C2C(CCC1)C1C3C%10C4C56C7%10C83C291.[Nd].[Nd].
What is the InChIKey of CID 160568829?
The InChIKey is RAHBDERXZNKLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H92.2CH4.2Nd/c1-3-7-11-15-24-36-26-17-27-37-25(72(24,26)27)16-12-8-4-2-6-10-14-23-45-41(57-65-49-31-19-29-39(37)55-67-63-47(23)76(45,57)82(63,65)80(49,67)74(29,31)55)43-60-70-52-34-20-32-50-68-58-42(40-44-22(13-9-5-1)46-62-66-54-38(36)28-18-30-48-64-56(40)75(44,46)81(62,64)79(48,66)73(28,30)54)59-69-51-33-21-35-53-71-61(43)84(60)91(70)87(52)77(32,34)85(50)89(68)83(58,59)90(69)86(51)78(33,35)88(53)92(71,84)96(91)93(85,87)95(89,90)94(86,88)96;;;;/h22-71H,1-21H2;2*1H4;;.
What are the key properties of CID 160568829?
CID 160568829 has a molecular weight of 1566.36 g/mol, XLogP of 15.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160568829 is sourced from PubChem (CID 160568829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).