1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline

C48H40BClN2O2 — CID 159807986

IUPAC1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(B(O)O)cc21.Clc1nccc2ccccc12
InChIInChI=1S/C24H19N.C15H15BO2.C9H6ClN/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15;10-9-8-4-2-1-3-7(8)5-6-11-9/h3-15H,1-2H3;3-9,17-18H,1-2H3;1-6H
InChIKeyNKQMXVQLMFSEGB-UHFFFAOYSA-N
MW723.13 g/mol
LogP10.77
Rot. Bonds2

About 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline

1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline (PubChem CID 159807986) has the molecular formula C48H40BClN2O2 and a molecular weight of 723.13 g/mol. Its IUPAC name is 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline.

Molecular Properties

Compound Name1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline
PubChem CID159807986
Molecular FormulaC48H40BClN2O2
Molecular Weight723.13 g/mol
Exact Mass722.29
IUPAC Name1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(B(O)O)cc21.Clc1nccc2ccccc12
InChIInChI=1S/C24H19N.C15H15BO2.C9H6ClN/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15;10-9-8-4-2-1-3-7(8)5-6-11-9/h3-15H,1-2H3;3-9,17-18H,1-2H3;1-6H
InChIKeyNKQMXVQLMFSEGB-UHFFFAOYSA-N
XLogP10.77
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.13
LogP ≤ 510.77
H-Bond Donors ≤ 52
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

1-[4-Fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium
CID 123485818
1-[5-[4-[6-[4-[3-(1-Ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 123506361
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
CID 157205212
9-[10-(9,9-Dimethylfluoren-2-yl)-3-naphthalen-2-ylanthracen-9-yl]acridine;10-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-2-ylanthracen-9-yl]benzo[g]isoquinoline;9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 158046385
10-Anthracen-9-yl-9-(9,9-dimethylfluoren-4-yl)-2-methylanthracene;9-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]acridine;10-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]benzo[g]isoquinoline;9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 158670324
9-[10-(9,9-Dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]acridine;10-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]benzo[g]isoquinoline;9-(9,9-dimethylfluoren-3-yl)-2-naphthalen-2-yl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 159000197
9-[10-(9,9-Dimethylfluoren-4-yl)-3-naphthalen-2-ylanthracen-9-yl]acridine;10-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-2-ylanthracen-9-yl]benzo[g]isoquinoline;9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-2-yl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 159649822
2-Chloro-5-(trifluoromethyl)pyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine
CID 161677181
2-[13,17,31,35-Tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine
CID 164933367
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
CID 164958549
Bromozinc(1+);8-chloro-4-(3,5-dimethylphenyl)benzo[f]isoquinoline;4-(3,5-dimethylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;methane;1,1,1-trifluoro-2-methanidyl-2-methylpropane
CID 168397392
25,25-Diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene
CID 171734614

Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline?
The IUPAC name of 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline (CID 159807986) is 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline.
What is the SMILES notation for 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline?
The canonical SMILES for 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21.CC1(C)c2ccccc2-c2ccc(B(O)O)cc21.Clc1nccc2ccccc12.
What is the InChIKey of 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline?
The InChIKey is NKQMXVQLMFSEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N.C15H15BO2.C9H6ClN/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15;10-9-8-4-2-1-3-7(8)5-6-11-9/h3-15H,1-2H3;3-9,17-18H,1-2H3;1-6H.
What are the key properties of 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline?
1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline has a molecular weight of 723.13 g/mol, XLogP of 10.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinoline;(9,9-dimethylfluoren-2-yl)boronic acid;1-(9,9-dimethylfluoren-2-yl)isoquinoline is sourced from PubChem (CID 159807986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).