1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C62H47BCl4I2N10O2 — CID 160818891

IUPAC1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1nccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc(Cl)c2ccccc2c1.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(I)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1ccnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1I
InChIInChI=1S/C15H9ClIN3.C15H10ClN3.C11H5ClIN.C11H6ClN.C10H17BN2O2/c1-18-12-7-9-5-3-4-6-10(9)14(16)13(12)15-11(17)8-19-20(15)2;1-17-12-9-10-5-3-4-6-11(10)15(16)14(12)13-7-8-18-19(13)2;1-14-9-6-7-4-2-3-5-8(7)10(12)11(9)13;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h3-8H,2H3;3-9H,2H3;2-6H;2-7H;6-7H,1-5H3
InChIKeySFGRZERBKIQZNB-UHFFFAOYSA-N
MW1370.56 g/mol
LogP18.91
Rot. Bonds3

About 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160818891) has the molecular formula C62H47BCl4I2N10O2 and a molecular weight of 1370.56 g/mol. Its IUPAC name is 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160818891
Molecular FormulaC62H47BCl4I2N10O2
Molecular Weight1370.56 g/mol
Exact Mass1368.08
IUPAC Name1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1nccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc(Cl)c2ccccc2c1.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(I)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1ccnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1I
InChIInChI=1S/C15H9ClIN3.C15H10ClN3.C11H5ClIN.C11H6ClN.C10H17BN2O2/c1-18-12-7-9-5-3-4-6-10(9)14(16)13(12)15-11(17)8-19-20(15)2;1-17-12-9-10-5-3-4-6-11(10)15(16)14(12)13-7-8-18-19(13)2;1-14-9-6-7-4-2-3-5-8(7)10(12)11(9)13;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h3-8H,2H3;3-9H,2H3;2-6H;2-7H;6-7H,1-5H3
InChIKeySFGRZERBKIQZNB-UHFFFAOYSA-N
XLogP18.91
TPSA89.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.56
LogP ≤ 518.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole
CID 156656053
5-anthracen-9-yl-1-methylpyrazole
CID 134835386
1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159868470
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123417021
1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 154832482
4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
CID 156655989
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140759127
2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[1-(4-isocyanophenyl)dibenzofuran-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[1-(4-isocyanophenyl)dibenzofuran-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161360379
5-(2-chloro-6-fluorophenyl)-1-methylpyrazole
CID 175129840
6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 53217263
2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 150527435

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160818891) is 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1nccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc(Cl)c2ccccc2c1.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(I)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1ccnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1I.
What is the InChIKey of 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is SFGRZERBKIQZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClIN3.C15H10ClN3.C11H5ClIN.C11H6ClN.C10H17BN2O2/c1-18-12-7-9-5-3-4-6-10(9)14(16)13(12)15-11(17)8-19-20(15)2;1-17-12-9-10-5-3-4-6-11(10)15(16)14(12)13-7-8-18-19(13)2;1-14-9-6-7-4-2-3-5-8(7)10(12)11(9)13;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h3-8H,2H3;3-9H,2H3;2-6H;2-7H;6-7H,1-5H3.
What are the key properties of 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1370.56 g/mol, XLogP of 18.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160818891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).