CID 140625573

C68H38 — CID 140625573

IUPAC—
SMILESC1C2C3C4C56C1CC5C1C5C7C8C9C%10C%11C%12C%13C%14C%15CC%16C%17C%18CC%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C2C32C43C16C51C74C85C96C%107C%118C%129C%13%10C%14%11C%16%15C%17%12C%18%19C%20%13C%21%14C%22%15C%23%16C%24%17C%25%18C%26%19C%27%20C%282C31C%204C%195C%186C%177C%168C%159C%14%10C%12%13%11
InChIInChI=1S/C68H38/c1-5-2-7-15-19-23-27-31-33-29-25-21-17-11-4-9-14-8-3-10-16-20-24-28-32-30-26-22-18-12-6(1)13-34-35(5,7)39(15)44(19)48(23)52(27)56(31)58(33)54(29)50(25)46(21)42(17)37(9,11)40(14)36(8,10)41(16)45(20)49(24)53(28)57(32)55(30)51(26)47(22)43(18)38(12,13)59(34,39)61(43,44)63(47,48)65(51,52)67(55,56)68(57,58)66(53,54)64(49,50)62(45,46)60(40,41)42/h5-34H,1-4H2
InChIKeyVNLDMUDPDYYVIX-UHFFFAOYSA-N
MW855.05 g/mol
LogP5.25
Rot. Bonds

About CID 140625573

CID 140625573 (PubChem CID 140625573) has the molecular formula C68H38 and a molecular weight of 855.05 g/mol.

Molecular Properties

Compound NameCID 140625573
PubChem CID140625573
Molecular FormulaC68H38
Molecular Weight855.05 g/mol
Exact Mass854.30
IUPAC Name—
SMILESC1C2C3C4C56C1CC5C1C5C7C8C9C%10C%11C%12C%13C%14C%15CC%16C%17C%18CC%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C2C32C43C16C51C74C85C96C%107C%118C%129C%13%10C%14%11C%16%15C%17%12C%18%19C%20%13C%21%14C%22%15C%23%16C%24%17C%25%18C%26%19C%27%20C%282C31C%204C%195C%186C%177C%168C%159C%14%10C%12%13%11
InChIInChI=1S/C68H38/c1-5-2-7-15-19-23-27-31-33-29-25-21-17-11-4-9-14-8-3-10-16-20-24-28-32-30-26-22-18-12-6(1)13-34-35(5,7)39(15)44(19)48(23)52(27)56(31)58(33)54(29)50(25)46(21)42(17)37(9,11)40(14)36(8,10)41(16)45(20)49(24)53(28)57(32)55(30)51(26)47(22)43(18)38(12,13)59(34,39)61(43,44)63(47,48)65(51,52)67(55,56)68(57,58)66(53,54)64(49,50)62(45,46)60(40,41)42/h5-34H,1-4H2
InChIKeyVNLDMUDPDYYVIX-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

CID 174243814
CID 174243814
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 59036615
CID 59036615
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 59036613
CID 59036613
CID 161214627
CID 161214627
CID 59721921
CID 59721921
CID 162058034
CID 162058034
(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol
CID 170260945
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 59104663
CID 59104663
CID 20652954
CID 20652954

Frequently Asked Questions

What is the IUPAC name of CID 140625573?
The IUPAC name of CID 140625573 (CID 140625573) is not available.
What is the SMILES notation for CID 140625573?
The canonical SMILES for CID 140625573 is C1C2C3C4C56C1CC5C1C5C7C8C9C%10C%11C%12C%13C%14C%15CC%16C%17C%18CC%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C2C32C43C16C51C74C85C96C%107C%118C%129C%13%10C%14%11C%16%15C%17%12C%18%19C%20%13C%21%14C%22%15C%23%16C%24%17C%25%18C%26%19C%27%20C%282C31C%204C%195C%186C%177C%168C%159C%14%10C%12%13%11.
What is the InChIKey of CID 140625573?
The InChIKey is VNLDMUDPDYYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38/c1-5-2-7-15-19-23-27-31-33-29-25-21-17-11-4-9-14-8-3-10-16-20-24-28-32-30-26-22-18-12-6(1)13-34-35(5,7)39(15)44(19)48(23)52(27)56(31)58(33)54(29)50(25)46(21)42(17)37(9,11)40(14)36(8,10)41(16)45(20)49(24)53(28)57(32)55(30)51(26)47(22)43(18)38(12,13)59(34,39)61(43,44)63(47,48)65(51,52)67(55,56)68(57,58)66(53,54)64(49,50)62(45,46)60(40,41)42/h5-34H,1-4H2.
What are the key properties of CID 140625573?
CID 140625573 has a molecular weight of 855.05 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140625573 is sourced from PubChem (CID 140625573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).