9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene

C28H8Cl6 — CID 175704948

IUPAC9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene
SMILESClc1c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)c4c5ccccc5c5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C28H8Cl6/c29-23-13-8-6-9-5-7-12-10-3-1-2-4-11(10)17-18-15(12)14(9)16(13)19-20(18)22(26(32)24(17)30)28(34)27(33)21(19)25(23)31/h1-8H
InChIKeySOECLQLHRNYRKK-UHFFFAOYSA-N
MW557.09 g/mol
LogP11.99
Rot. Bonds

About 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene

9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene (PubChem CID 175704948) has the molecular formula C28H8Cl6 and a molecular weight of 557.09 g/mol. Its IUPAC name is 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene.

Molecular Properties

Compound Name9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene
PubChem CID175704948
Molecular FormulaC28H8Cl6
Molecular Weight557.09 g/mol
Exact Mass553.88
IUPAC Name9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene
SMILESClc1c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)c4c5ccccc5c5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C28H8Cl6/c29-23-13-8-6-9-5-7-12-10-3-1-2-4-11(10)17-18-15(12)14(9)16(13)19-20(18)22(26(32)24(17)30)28(34)27(33)21(19)25(23)31/h1-8H
InChIKeySOECLQLHRNYRKK-UHFFFAOYSA-N
XLogP11.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene with MolForge

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Related Compounds

decacyclo[27.5.2.02,19.04,17.05,10.011,16.020,33.023,32.026,31.030,34]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23(32),24,26(31),27,29,33,35-octadecaene
CID 102147031
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
3,4-dichlorocoronene-1,2-dithiol
CID 167515633
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
5,6,7,8-tetrachloropyrene-4-thiol
CID 167515635
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412
2,6-dichlorobenzo[a]pyrene
CID 177251790
benzo[e]pyrene
CID 9128
5,6,7,9,10,11,16-heptachlorodecacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2(25),3(13),4(36),5,7,9,11,14(24),15,17,19(35),20,22,26,28,30(34),31-octadecaene
CID 99711976
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063

Frequently Asked Questions

What is the IUPAC name of 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene?
The IUPAC name of 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene (CID 175704948) is 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene.
What is the SMILES notation for 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene?
The canonical SMILES for 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene is Clc1c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)c4c5ccccc5c5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene?
The InChIKey is SOECLQLHRNYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8Cl6/c29-23-13-8-6-9-5-7-12-10-3-1-2-4-11(10)17-18-15(12)14(9)16(13)19-20(18)22(26(32)24(17)30)28(34)27(33)21(19)25(23)31/h1-8H.
What are the key properties of 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene?
9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene has a molecular weight of 557.09 g/mol, XLogP of 11.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene is sourced from PubChem (CID 175704948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).