4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene

C44H28 — CID 144531089

IUPAC4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene
SMILESC=Cc1cccc2c3c(c4cc5c6c(c4c12)-c1cccc2c1C6(c1ccccc1-2)c1ccccc1-5)C(C)(C)c1ccccc1-3
InChIInChI=1S/C44H28/c1-4-24-13-11-18-29-36(24)38-32(41-37(29)28-16-7-8-20-33(28)43(41,2)3)23-31-26-15-6-10-22-35(26)44-34-21-9-5-14-25(34)27-17-12-19-30(40(27)44)39(38)42(31)44/h4-23H,1H2,2-3H3
InChIKeyODJLWFOAJNPXEI-UHFFFAOYSA-N
MW556.71 g/mol
LogP11.27
Rot. Bonds1

About 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene

4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene (PubChem CID 144531089) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene.

Molecular Properties

Compound Name4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene
PubChem CID144531089
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene
SMILESC=Cc1cccc2c3c(c4cc5c6c(c4c12)-c1cccc2c1C6(c1ccccc1-2)c1ccccc1-5)C(C)(C)c1ccccc1-3
InChIInChI=1S/C44H28/c1-4-24-13-11-18-29-36(24)38-32(41-37(29)28-16-7-8-20-33(28)43(41,2)3)23-31-26-15-6-10-22-35(26)44-34-21-9-5-14-25(34)27-17-12-19-30(40(27)44)39(38)42(31)44/h4-23H,1H2,2-3H3
InChIKeyODJLWFOAJNPXEI-UHFFFAOYSA-N
XLogP11.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene with MolForge

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Related Compounds

anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
CID 160670506
5,5,19,19-tetramethyl-2,16-diphenylheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
CID 58142415
spiro[fluorene-9,16'-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene]
CID 155624644
1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333834
2-[(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethylfluorene;4-(2-ethenylphenyl)-9,9-dimethylfluorene
CID 142604738
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-phenanthren-9-ylbenzo[a]fluoren-6-amine
CID 164929478
7,7,12,12-tetramethyl-6-(10-phenylanthracen-9-yl)indeno[1,2-c]fluorene
CID 158811185
19-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724618
N-(9,9-dimethylfluoren-4-yl)-N-phenanthren-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 135271123
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]benzo[a]fluoren-6-amine
CID 164929284

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene?
The IUPAC name of 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene (CID 144531089) is 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene.
What is the SMILES notation for 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene?
The canonical SMILES for 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene is C=Cc1cccc2c3c(c4cc5c6c(c4c12)-c1cccc2c1C6(c1ccccc1-2)c1ccccc1-5)C(C)(C)c1ccccc1-3.
What is the InChIKey of 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene?
The InChIKey is ODJLWFOAJNPXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-4-24-13-11-18-29-36(24)38-32(41-37(29)28-16-7-8-20-33(28)43(41,2)3)23-31-26-15-6-10-22-35(26)44-34-21-9-5-14-25(34)27-17-12-19-30(40(27)44)39(38)42(31)44/h4-23H,1H2,2-3H3.
What are the key properties of 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene?
4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene has a molecular weight of 556.71 g/mol, XLogP of 11.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-16,16-dimethylundecacyclo[18.18.1.127,34.02,18.03,8.09,17.010,15.021,26.027,39.028,33.038,40]tetraconta-1,3,5,7,9(17),10,12,14,18,20(39),21,23,25,28,30,32,34(40),35,37-nonadecaene is sourced from PubChem (CID 144531089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).