3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline

C58H43N — CID 143607862

IUPAC3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline
SMILESC=C/C(=C\c1ccccc1C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C(C)(C)c1c-3ccc2cc(-c3cnc4ccccc4c3)ccc12
InChIInChI=1S/C58H43N/c1-5-38(30-39-17-13-12-16-37(39)2)41-25-28-48-50-34-52-51(35-54(50)58(53(48)33-41,45-19-8-6-9-20-45)46-21-10-7-11-22-46)49-29-26-42-31-40(24-27-47(42)56(49)57(52,3)4)44-32-43-18-14-15-23-55(43)59-36-44/h5-36H,1H2,2-4H3/b38-30+
InChIKeyIVNHSBPHKARLJB-BIXQXLNPSA-N
MW753.99 g/mol
LogP14.76
Rot. Bonds6

About 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline

3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline (PubChem CID 143607862) has the molecular formula C58H43N and a molecular weight of 753.99 g/mol. Its IUPAC name is 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline.

Molecular Properties

Compound Name3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline
PubChem CID143607862
Molecular FormulaC58H43N
Molecular Weight753.99 g/mol
Exact Mass753.34
IUPAC Name3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline
SMILESC=C/C(=C\c1ccccc1C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C(C)(C)c1c-3ccc2cc(-c3cnc4ccccc4c3)ccc12
InChIInChI=1S/C58H43N/c1-5-38(30-39-17-13-12-16-37(39)2)41-25-28-48-50-34-52-51(35-54(50)58(53(48)33-41,45-19-8-6-9-20-45)46-21-10-7-11-22-46)49-29-26-42-31-40(24-27-47(42)56(49)57(52,3)4)44-32-43-18-14-15-23-55(43)59-36-44/h5-36H,1H2,2-4H3/b38-30+
InChIKeyIVNHSBPHKARLJB-BIXQXLNPSA-N
XLogP14.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline with MolForge

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Related Compounds

CID 89265155
CID 89265155
2-[4-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[4-(11,11-dimethylbenzo[a]fluoren-4-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 161010787
3-[9,9-diphenyl-7-(8-phenyl-1,10-phenanthrolin-3-yl)fluoren-2-yl]-8-phenyl-1,10-phenanthroline
CID 121460980
11,11-dimethyl-2,9-diphenylindeno[2,1-a]phenanthrene
CID 171742980
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
CID 168778945
5-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 88934782
11,11-dimethyl-9-naphthalen-2-ylbenzo[a]fluorene
CID 144938907
N-(9,9-diphenylfluoren-2-yl)-11,11-dimethyl-N-(3-phenylphenyl)benzo[a]fluoren-9-amine
CID 155297463
(Z)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-3-(9,9-diphenylfluoren-2-yl)-1-phenylprop-2-ene-1,3-diimine
CID 176834811
2-[4-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155465824
2-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-3-yl)-6-phenylpyrimidine
CID 168778106
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846

Frequently Asked Questions

What is the IUPAC name of 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline?
The IUPAC name of 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline (CID 143607862) is 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline.
What is the SMILES notation for 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline?
The canonical SMILES for 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline is C=C/C(=C\c1ccccc1C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C(C)(C)c1c-3ccc2cc(-c3cnc4ccccc4c3)ccc12.
What is the InChIKey of 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline?
The InChIKey is IVNHSBPHKARLJB-BIXQXLNPSA-N. The full InChI is InChI=1S/C58H43N/c1-5-38(30-39-17-13-12-16-37(39)2)41-25-28-48-50-34-52-51(35-54(50)58(53(48)33-41,45-19-8-6-9-20-45)46-21-10-7-11-22-46)49-29-26-42-31-40(24-27-47(42)56(49)57(52,3)4)44-32-43-18-14-15-23-55(43)59-36-44/h5-36H,1H2,2-4H3/b38-30+.
What are the key properties of 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline?
3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline has a molecular weight of 753.99 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12,12-dimethyl-19-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-22,22-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]quinoline is sourced from PubChem (CID 143607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).