6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane

C58H44BCl3N2O2 — CID 163716903

IUPAC6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane
SMILESCc1cc(-c2nccc3cc(Cl)ccc23)cc2c1-c1cccc3cccc-2c13.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1-c1cccc3cccc-2c13.Clc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C26H16ClN.C23H23BO2.C9H5Cl2N/c1-15-12-18(26-20-9-8-19(27)13-17(20)10-11-28-26)14-23-21-6-2-4-16-5-3-7-22(24(15)23)25(16)21;1-14-12-16(24-25-22(2,3)23(4,5)26-24)13-19-17-10-6-8-15-9-7-11-18(20(14)19)21(15)17;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h2-14H,1H3;6-13H,1-5H3;1-5H
InChIKeyKODSZVULKLCMGT-UHFFFAOYSA-N
MW918.17 g/mol
LogP16.30
Rot. Bonds2

About 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane

6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane (PubChem CID 163716903) has the molecular formula C58H44BCl3N2O2 and a molecular weight of 918.17 g/mol. Its IUPAC name is 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane
PubChem CID163716903
Molecular FormulaC58H44BCl3N2O2
Molecular Weight918.17 g/mol
Exact Mass916.26
IUPAC Name6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane
SMILESCc1cc(-c2nccc3cc(Cl)ccc23)cc2c1-c1cccc3cccc-2c13.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1-c1cccc3cccc-2c13.Clc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C26H16ClN.C23H23BO2.C9H5Cl2N/c1-15-12-18(26-20-9-8-19(27)13-17(20)10-11-28-26)14-23-21-6-2-4-16-5-3-7-22(24(15)23)25(16)21;1-14-12-16(24-25-22(2,3)23(4,5)26-24)13-19-17-10-6-8-15-9-7-11-18(20(14)19)21(15)17;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h2-14H,1H3;6-13H,1-5H3;1-5H
InChIKeyKODSZVULKLCMGT-UHFFFAOYSA-N
XLogP16.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.17
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-(9,9-difluoro-3,6-dimethylfluoren-1-yl)quinoline;2,5-dichloroquinoline;2-(9,9-difluoro-3,6-dimethylfluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160357001
2-(4-Tert-butylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-tert-butylnaphthalen-2-yl)-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine;2-chloro-4-tetraphenylen-2-yl-5-(trifluoromethyl)pyridine
CID 167589787
6-Phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
CID 123138228
2-[3-Pyridin-2-yl-5-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyren-1-yl]phenyl]pyridine
CID 123277900
2-[3-Pyridin-2-yl-5-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]phenyl]pyridine
CID 123896412
5-[2-[3-chloro-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine
CID 126638739
5-[2-[3-chloro-5-[2-[4-methyl-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine
CID 126638746
2-(2'-Chlorospiro[benzo[b]fluorene-11,9'-fluorene]-4-yl)pyridine
CID 134216092
5-[2-[3-Chloro-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
CID 134227068
4-Tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]-5-[[5-[5-[2-[3-chloro-5-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-1,2,2,3,3-pentamethylinden-1-yl]methyl]phenyl]-5-chlorophenyl]phenyl]phenyl]pyridine
CID 134227284
5-[2-[3-Chloro-5-[2-[6-(9,9-dimethylfluoren-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-(9,9-dimethylfluoren-2-yl)pyridine
CID 134313305
8-Tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline
CID 134378042

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane?
The IUPAC name of 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane (CID 163716903) is 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane is Cc1cc(-c2nccc3cc(Cl)ccc23)cc2c1-c1cccc3cccc-2c13.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1-c1cccc3cccc-2c13.Clc1ccc2c(Cl)nccc2c1.
What is the InChIKey of 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane?
The InChIKey is KODSZVULKLCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN.C23H23BO2.C9H5Cl2N/c1-15-12-18(26-20-9-8-19(27)13-17(20)10-11-28-26)14-23-21-6-2-4-16-5-3-7-22(24(15)23)25(16)21;1-14-12-16(24-25-22(2,3)23(4,5)26-24)13-19-17-10-6-8-15-9-7-11-18(20(14)19)21(15)17;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h2-14H,1H3;6-13H,1-5H3;1-5H.
What are the key properties of 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane?
6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane has a molecular weight of 918.17 g/mol, XLogP of 16.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163716903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).