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

C54H28 — CID 174150957

IUPAChentetracontacyclo[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
SMILESC1C2C3C4CC5C6C7C8C9C%10C%11C%12C%13C%14%15C%16C%17C%14C%14%18C%17%19C%16C%16C%17C%20C%21C%22C%23C%24C1C21C32C45C63C74C85C96C%107C%118C%12(C%13%15%14)C%189C%16%19C%17%10C%20%11C%21%12C%22%13C%23%14C%241C23C%144C%135C%126C%117C%1089
InChIInChI=1S/C54H28/c1-3-7-4-2-6-9-13-16-19-21-22-24-26-27-10-11-14-17-20-18-15-12-8-5(1)28(3)31(7)29(4,6)33(9)36(13)39(16)42(19)43(21)44(22)45(24)46(26,27)47-25(27)23(10)30(11,47)34(14)37(17)40(20)41(18)38(15)35(12)32(8,28)48(31,33)50(35,36)52(38,39)54(41,42)53(40,43)51(37,44)49(34,45)47/h3-26H,1-2H2
InChIKeyMYRWNTVDKBOFTR-UHFFFAOYSA-N
MW676.82 g/mol
LogP3.73
Rot. Bonds

About 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

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 (PubChem CID 174150957) has the molecular formula C54H28 and a molecular weight of 676.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehentetracontacyclo[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
PubChem CID174150957
Molecular FormulaC54H28
Molecular Weight676.82 g/mol
Exact Mass676.22
IUPAC Namehentetracontacyclo[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
SMILESC1C2C3C4CC5C6C7C8C9C%10C%11C%12C%13C%14%15C%16C%17C%14C%14%18C%17%19C%16C%16C%17C%20C%21C%22C%23C%24C1C21C32C45C63C74C85C96C%107C%118C%12(C%13%15%14)C%189C%16%19C%17%10C%20%11C%21%12C%22%13C%23%14C%241C23C%144C%135C%126C%117C%1089
InChIInChI=1S/C54H28/c1-3-7-4-2-6-9-13-16-19-21-22-24-26-27-10-11-14-17-20-18-15-12-8-5(1)28(3)31(7)29(4,6)33(9)36(13)39(16)42(19)43(21)44(22)45(24)46(26,27)47-25(27)23(10)30(11,47)34(14)37(17)40(20)41(18)38(15)35(12)32(8,28)48(31,33)50(35,36)52(38,39)54(41,42)53(40,43)51(37,44)49(34,45)47/h3-26H,1-2H2
InChIKeyMYRWNTVDKBOFTR-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1C2C3C4CC5C6C7C8C9C%10C%11C%12C%13C%14%15C%16C%17C%14C%14%18C%17%19C%16C%16C%17C%20C%21C%22C%23C%24C1C21C32C45C63C74C85C96C%107C%118C%12(C%13%15%14)C%189C%16%19C%17%10C%20%11C%21%12C%22%13C%23%14C%241C23C%144C%135C%126C%117C%1089.
What is the InChIKey of 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?
The InChIKey is MYRWNTVDKBOFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28/c1-3-7-4-2-6-9-13-16-19-21-22-24-26-27-10-11-14-17-20-18-15-12-8-5(1)28(3)31(7)29(4,6)33(9)36(13)39(16)42(19)43(21)44(22)45(24)46(26,27)47-25(27)23(10)30(11,47)34(14)37(17)40(20)41(18)38(15)35(12)32(8,28)48(31,33)50(35,36)52(38,39)54(41,42)53(40,43)51(37,44)49(34,45)47/h3-26H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 676.82 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174150957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).