7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene

C60H24Cl6 — CID 102026599

IUPAC7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene
SMILESClc1ccc(Cl)c2c1cc1c3c(cc4ccccc4c23)c2c1c1c3cc4ccccc4c4c5c(Cl)ccc(Cl)c5cc(c34)c1c1c3cc4ccccc4c4c5c(Cl)ccc(Cl)c5cc(c34)c21
InChIInChI=1S/C60H24Cl6/c61-40-13-16-43(64)49-31(40)22-37-46-34(19-25-7-1-4-10-28(25)52(46)49)55-58(37)56-36-21-27-9-3-6-12-30(27)54-48(36)39(24-33-42(63)15-18-45(66)51(33)54)60(56)57-35-20-26-8-2-5-11-29(26)53-47(35)38(59(55)57)23-32-41(62)14-17-44(65)50(32)53/h1-24H
InChIKeyMIAIWFJWXSKQBU-UHFFFAOYSA-N
MW957.57 g/mol
LogP21.22
Rot. Bonds

About 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene

7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene (PubChem CID 102026599) has the molecular formula C60H24Cl6 and a molecular weight of 957.57 g/mol. Its IUPAC name is 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene.

Molecular Properties

Compound Name7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene
PubChem CID102026599
Molecular FormulaC60H24Cl6
Molecular Weight957.57 g/mol
Exact Mass954.00
IUPAC Name7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene
SMILESClc1ccc(Cl)c2c1cc1c3c(cc4ccccc4c23)c2c1c1c3cc4ccccc4c4c5c(Cl)ccc(Cl)c5cc(c34)c1c1c3cc4ccccc4c4c5c(Cl)ccc(Cl)c5cc(c34)c21
InChIInChI=1S/C60H24Cl6/c61-40-13-16-43(64)49-31(40)22-37-46-34(19-25-7-1-4-10-28(25)52(46)49)55-58(37)56-36-21-27-9-3-6-12-30(27)54-48(36)39(24-33-42(63)15-18-45(66)51(33)54)60(56)57-35-20-26-8-2-5-11-29(26)53-47(35)38(59(55)57)23-32-41(62)14-17-44(65)50(32)53/h1-24H
InChIKeyMIAIWFJWXSKQBU-UHFFFAOYSA-N
XLogP21.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.57
LogP ≤ 521.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene with MolForge

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heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
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Frequently Asked Questions

What is the IUPAC name of 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene?
The IUPAC name of 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene (CID 102026599) is 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene.
What is the SMILES notation for 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene?
The canonical SMILES for 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene is Clc1ccc(Cl)c2c1cc1c3c(cc4ccccc4c23)c2c1c1c3cc4ccccc4c4c5c(Cl)ccc(Cl)c5cc(c34)c1c1c3cc4ccccc4c4c5c(Cl)ccc(Cl)c5cc(c34)c21.
What is the InChIKey of 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene?
The InChIKey is MIAIWFJWXSKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H24Cl6/c61-40-13-16-43(64)49-31(40)22-37-46-34(19-25-7-1-4-10-28(25)52(46)49)55-58(37)56-36-21-27-9-3-6-12-30(27)54-48(36)39(24-33-42(63)15-18-45(66)51(33)54)60(56)57-35-20-26-8-2-5-11-29(26)53-47(35)38(59(55)57)23-32-41(62)14-17-44(65)50(32)53/h1-24H.
What are the key properties of 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene?
7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene has a molecular weight of 957.57 g/mol, XLogP of 21.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,26,29,45,48-hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene is sourced from PubChem (CID 102026599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).