7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)

C50H34Cl2O4SY15 — CID 161158557

IUPAC7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)
SMILESCO/C=C/c1cc(Cl)ccc1-c1cc2c3c(cccc3c1)-c1ccccc1-2.CS(=O)(=O)O.Clc1ccc2c(ccc3c4cccc5c4c(cc23)-c2ccccc2-5)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H17ClO.C24H13Cl.CH4O3S.15Y/c1-27-12-11-16-14-19(26)9-10-20(16)18-13-17-5-4-8-23-21-6-2-3-7-22(21)24(15-18)25(17)23;25-15-9-11-16-14(12-15)8-10-19-21-7-3-6-20-17-4-1-2-5-18(17)23(24(20)21)13-22(16)19;1-5(2,3)4;;;;;;;;;;;;;;;/h2-15H,1H3;1-13H;1H3,(H,2,3,4);;;;;;;;;;;;;;;/b12-11+;;;;;;;;;;;;;;;;;
InChIKeyVODKEQWXTAUGGR-ZQTDXPIISA-N
MW2135.38 g/mol
LogP14.34
Rot. Bonds3

About 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)

7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium) (PubChem CID 161158557) has the molecular formula C50H34Cl2O4SY15 and a molecular weight of 2135.38 g/mol. Its IUPAC name is 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium).

Molecular Properties

Compound Name7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)
PubChem CID161158557
Molecular FormulaC50H34Cl2O4SY15
Molecular Weight2135.38 g/mol
Exact Mass2133.74
IUPAC Name7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)
SMILESCO/C=C/c1cc(Cl)ccc1-c1cc2c3c(cccc3c1)-c1ccccc1-2.CS(=O)(=O)O.Clc1ccc2c(ccc3c4cccc5c4c(cc23)-c2ccccc2-5)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H17ClO.C24H13Cl.CH4O3S.15Y/c1-27-12-11-16-14-19(26)9-10-20(16)18-13-17-5-4-8-23-21-6-2-3-7-22(21)24(15-18)25(17)23;25-15-9-11-16-14(12-15)8-10-19-21-7-3-6-20-17-4-1-2-5-18(17)23(24(20)21)13-22(16)19;1-5(2,3)4;;;;;;;;;;;;;;;/h2-15H,1H3;1-13H;1H3,(H,2,3,4);;;;;;;;;;;;;;;/b12-11+;;;;;;;;;;;;;;;;;
InChIKeyVODKEQWXTAUGGR-ZQTDXPIISA-N
XLogP14.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002135.38
LogP ≤ 514.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)?
The IUPAC name of 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium) (CID 161158557) is 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium).
What is the SMILES notation for 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)?
The canonical SMILES for 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium) is CO/C=C/c1cc(Cl)ccc1-c1cc2c3c(cccc3c1)-c1ccccc1-2.CS(=O)(=O)O.Clc1ccc2c(ccc3c4cccc5c4c(cc23)-c2ccccc2-5)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)?
The InChIKey is VODKEQWXTAUGGR-ZQTDXPIISA-N. The full InChI is InChI=1S/C25H17ClO.C24H13Cl.CH4O3S.15Y/c1-27-12-11-16-14-19(26)9-10-20(16)18-13-17-5-4-8-23-21-6-2-3-7-22(21)24(15-18)25(17)23;25-15-9-11-16-14(12-15)8-10-19-21-7-3-6-20-17-4-1-2-5-18(17)23(24(20)21)13-22(16)19;1-5(2,3)4;;;;;;;;;;;;;;;/h2-15H,1H3;1-13H;1H3,(H,2,3,4);;;;;;;;;;;;;;;/b12-11+;;;;;;;;;;;;;;;;;.
What are the key properties of 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)?
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium) has a molecular weight of 2135.38 g/mol, XLogP of 14.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium) is sourced from PubChem (CID 161158557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).