3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane

C27H20I4 — CID 129027654

IUPAC3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane
SMILESIC12C3CC4CC5C6C7C8C9C%10C%11CC%12CC%13C%14C%15(I)C%16(I)C1(I)C7(C62C453)C8%16C9%15C%10%14C%12%11%13
InChIInChI=1S/C27H20I4/c28-24-10-4-6-2-8-12-14-15-13-11-7-1-5-3-9-16-19(11,17(5,7)9)21(13)23(15)22(14,20(12,24)18(6,8)10)26(24,30)27(23,31)25(16,21)29/h5-16H,1-4H2
InChIKeyCTCVSBGLWQHGCU-UHFFFAOYSA-N
MW852.07 g/mol
LogP5.76
Rot. Bonds

About 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane

3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane (PubChem CID 129027654) has the molecular formula C27H20I4 and a molecular weight of 852.07 g/mol. Its IUPAC name is 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane.

Molecular Properties

Compound Name3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane
PubChem CID129027654
Molecular FormulaC27H20I4
Molecular Weight852.07 g/mol
Exact Mass851.77
IUPAC Name3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane
SMILESIC12C3CC4CC5C6C7C8C9C%10C%11CC%12CC%13C%14C%15(I)C%16(I)C1(I)C7(C62C453)C8%16C9%15C%10%14C%12%11%13
InChIInChI=1S/C27H20I4/c28-24-10-4-6-2-8-12-14-15-13-11-7-1-5-3-9-16-19(11,17(5,7)9)21(13)23(15)22(14,20(12,24)18(6,8)10)26(24,30)27(23,31)25(16,21)29/h5-16H,1-4H2
InChIKeyCTCVSBGLWQHGCU-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.07
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane with MolForge

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Related Compounds

(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane
CID 59330514
4,5,6-trimethyloctacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane
CID 144514053
cyclobutane;icosacyclo[21.1.1.14,22.15,21.16,20.17,19.18,18.19,17.110,16.111,13.03,25.015,33.025,26.026,27.027,28.028,29.029,30.030,31.031,32.032,33]tritriacontane
CID 158465043
10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol
CID 155399202
pentadecacyclo[12.11.0.01,16.02,5.02,13.03,25.04,7.05,12.06,9.06,11.015,18.016,24.017,19.017,23.019,22]pentacosane
CID 174075049
(8S)-8-methylhexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane
CID 174300171
(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
N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane
CID 142048716
CID 140625573
CID 140625573
CID 174243814
CID 174243814
10,12,16-trimethyloctacyclo[7.6.1.01,8.02,5.02,7.03,15.011,14.011,16]hexadecane
CID 143326459

Frequently Asked Questions

What is the IUPAC name of 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane?
The IUPAC name of 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane (CID 129027654) is 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane.
What is the SMILES notation for 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane?
The canonical SMILES for 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane is IC12C3CC4CC5C6C7C8C9C%10C%11CC%12CC%13C%14C%15(I)C%16(I)C1(I)C7(C62C453)C8%16C9%15C%10%14C%12%11%13.
What is the InChIKey of 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane?
The InChIKey is CTCVSBGLWQHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20I4/c28-24-10-4-6-2-8-12-14-15-13-11-7-1-5-3-9-16-19(11,17(5,7)9)21(13)23(15)22(14,20(12,24)18(6,8)10)26(24,30)27(23,31)25(16,21)29/h5-16H,1-4H2.
What are the key properties of 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane?
3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane has a molecular weight of 852.07 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,25,26-tetraiodohexadecacyclo[13.11.1.01,14.02,5.02,13.03,26.04,7.05,12.06,9.06,11.016,19.017,24.017,27.018,21.018,23.025,27]heptacosane is sourced from PubChem (CID 129027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).