CID 174066549

C52H49B — CID 174066549

IUPAC—
SMILES[B]C1C2C3CC4C5C6C7C8C9C%10C%11C%12C%13C%14CC%15C%16CC%17C%18C1C1%19C%20(C)C%21(C)C2(C)C34C5%21C6%20C71C81C%19(C)C%182C3(C)C%174C5(C)C6(C)C%16(C)C%15%14C%136C%125C%114C%103C921
InChIInChI=1S/C52H49B/c1-31-12-9-17-20-29-30(53)21-16-11-15-19-23-27-25-28-24-26-22-18-14-10-13(12)39(14,31)44(18)33(31,3)35(5)41(17)37(7)42(20)38(8)43(29)36(6)34(4)32(21,2)40(15,16)45(19,34)47(23,36)52(27,43)49(25,38)51(28,42)48(24,37)50(26,41)46(22,35)44/h12-30H,9-11H2,1-8H3
InChIKeyGIOPKIJGQBJIAA-UHFFFAOYSA-N
MW684.78 g/mol
LogP7.45
Rot. Bonds

About CID 174066549

CID 174066549 (PubChem CID 174066549) has the molecular formula C52H49B and a molecular weight of 684.78 g/mol.

Molecular Properties

Compound NameCID 174066549
PubChem CID174066549
Molecular FormulaC52H49B
Molecular Weight684.78 g/mol
Exact Mass684.39
IUPAC Name—
SMILES[B]C1C2C3CC4C5C6C7C8C9C%10C%11C%12C%13C%14CC%15C%16CC%17C%18C1C1%19C%20(C)C%21(C)C2(C)C34C5%21C6%20C71C81C%19(C)C%182C3(C)C%174C5(C)C6(C)C%16(C)C%15%14C%136C%125C%114C%103C921
InChIInChI=1S/C52H49B/c1-31-12-9-17-20-29-30(53)21-16-11-15-19-23-27-25-28-24-26-22-18-14-10-13(12)39(14,31)44(18)33(31,3)35(5)41(17)37(7)42(20)38(8)43(29)36(6)34(4)32(21,2)40(15,16)45(19,34)47(23,36)52(27,43)49(25,38)51(28,42)48(24,37)50(26,41)46(22,35)44/h12-30H,9-11H2,1-8H3
InChIKeyGIOPKIJGQBJIAA-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

16,23,25-trimethylpentadecacyclo[7.6.6.46,16.07,21.010,20.011,19.012,18.013,17.015,17.03,22.04,24.018,22.019,23.020,24.021,25]pentacosane
CID 174061805
(3R,4S,6R,7S,9R,10S,11S,12S,13S,15R,16R,23R,24R)-16,23,24-trimethylpentadecacyclo[7.6.6.43,4.07,21.010,20.011,19.012,18.013,17.015,17.06,22.016,25.018,25.019,24.020,23.021,22]pentacosane
CID 174076596
(13S,15S,16R,18S,45R,46S)-hexatriacontacyclo[26.2.2.25,26.26,25.27,24.28,9.210,11.216,19.220,21.222,23.113,15.127,32.03,31.030,32.14,33.112,44.018,45.031,50.033,34.034,36.035,37.035,50.036,38.037,39.038,40.039,52.040,52.041,42.041,51.042,48.043,44.043,47.045,46.046,49.047,49.048,51]dopentacontane
CID 149398796
tetracosacyclo[18.2.2.25,18.26,7.28,9.212,15.216,17.119,24.03,23.022,24.14,25.011,32.014,31.023,34.025,26.026,28.027,34.027,36.028,36.029,30.029,35.030,33.031,32.033,35]hexatriacontane
CID 58803243
7,8,9,10-tetramethyldodecacyclo[10.8.0.01,4.02,9.02,11.03,6.03,8.04,19.05,18.013,20.015,20.016,19]icosane
CID 20740891
(1R,15R,17S,18S,19S,20S,22R,23R,24R,25R,26R,28S,29R,34S,35S,36R,37S,42S,43R,44S,45R,46S,48S)-dotriacontacyclo[24.2.2.27,22.28,21.29,10.215,18.219,20.223,24.112,14.125,30.03,29.028,30.24,32.16,33.111,40.017,41.029,48.031,32.031,48.033,34.034,36.035,37.035,46.036,38.037,44.038,44.039,40.039,43.041,42.042,45.043,45.046,47]octatetracontane
CID 59330510
9-methylpentadecacyclo[12.10.0.01,4.02,11.02,13.03,8.03,10.04,7.05,22.05,24.06,21.015,24.016,23.018,23.019,22]tetracosane
CID 174319976
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
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
4,5,6-trimethyltridecacyclo[10.9.1.01,15.02,5.02,20.03,11.03,22.04,10.06,20.07,19.014,22.016,21.018,21]docosane
CID 174340867
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

Frequently Asked Questions

What is the IUPAC name of CID 174066549?
The IUPAC name of CID 174066549 (CID 174066549) is not available.
What is the SMILES notation for CID 174066549?
The canonical SMILES for CID 174066549 is [B]C1C2C3CC4C5C6C7C8C9C%10C%11C%12C%13C%14CC%15C%16CC%17C%18C1C1%19C%20(C)C%21(C)C2(C)C34C5%21C6%20C71C81C%19(C)C%182C3(C)C%174C5(C)C6(C)C%16(C)C%15%14C%136C%125C%114C%103C921.
What is the InChIKey of CID 174066549?
The InChIKey is GIOPKIJGQBJIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49B/c1-31-12-9-17-20-29-30(53)21-16-11-15-19-23-27-25-28-24-26-22-18-14-10-13(12)39(14,31)44(18)33(31,3)35(5)41(17)37(7)42(20)38(8)43(29)36(6)34(4)32(21,2)40(15,16)45(19,34)47(23,36)52(27,43)49(25,38)51(28,42)48(24,37)50(26,41)46(22,35)44/h12-30H,9-11H2,1-8H3.
What are the key properties of CID 174066549?
CID 174066549 has a molecular weight of 684.78 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066549 is sourced from PubChem (CID 174066549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).