CID 158637073

C18H13B37ClFN — CID 158637073

IUPAC—
SMILESCc1cc(-c2ccc(Cl)cc2)ncc1-c1ccc(F)cc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H13ClFN.B37/c1-12-10-18(14-2-6-15(19)7-3-14)21-11-17(12)13-4-8-16(20)9-5-13;1-20-30(21(2)3)35(31(22(4)5)23(6)7)37(34(28(16)17)29(18)19)36(32(24(8)9)25(10)11)33(26(12)13)27(14)15/h2-11H,1H3;
InChIKeyRUTOTLVNIAATPB-UHFFFAOYSA-N
MW697.80 g/mol
LogP-8.57
Rot. Bonds19

About CID 158637073

CID 158637073 (PubChem CID 158637073) has the molecular formula C18H13B37ClFN and a molecular weight of 697.80 g/mol.

Molecular Properties

Compound NameCID 158637073
PubChem CID158637073
Molecular FormulaC18H13B37ClFN
Molecular Weight697.80 g/mol
Exact Mass704.42
IUPAC Name—
SMILESCc1cc(-c2ccc(Cl)cc2)ncc1-c1ccc(F)cc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H13ClFN.B37/c1-12-10-18(14-2-6-15(19)7-3-14)21-11-17(12)13-4-8-16(20)9-5-13;1-20-30(21(2)3)35(31(22(4)5)23(6)7)37(34(28(16)17)29(18)19)36(32(24(8)9)25(10)11)33(26(12)13)27(14)15/h2-11H,1H3;
InChIKeyRUTOTLVNIAATPB-UHFFFAOYSA-N
XLogP-8.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.80
LogP ≤ 5-8.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-4-methyl-2-(4-methylphenyl)pyridine
CID 142308493
2-[4-[2-[3-chloro-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134225954
5-(4-fluorophenyl)-4-methyl-2-(4-phenylphenyl)pyridine
CID 142322042
CID 160557215
CID 160557215
2-(4-chlorophenyl)-4-methyl-5-pyridin-2-ylpyridine
CID 23550256
2-fluoro-5-(4-fluorophenyl)-4-methylpyridine
CID 46312606
2-[3-(4-fluorophenyl)-4-methylphenyl]-4,5-dimethylpyridine
CID 170284625
5-bromo-2-(4-chlorophenyl)-4-methylpyridine
CID 122487651
4-chloro-1-(4-fluorophenyl)-2-methylbenzene
CID 46314507
iridium;tris(4-methyl-2,5-diphenylpyridine)
CID 158257140
CID 161497467
CID 161497467
ethane;4-methyl-2-(4-methylphenyl)-5-phenylpyridine
CID 142296902

Frequently Asked Questions

What is the IUPAC name of CID 158637073?
The IUPAC name of CID 158637073 (CID 158637073) is not available.
What is the SMILES notation for CID 158637073?
The canonical SMILES for CID 158637073 is Cc1cc(-c2ccc(Cl)cc2)ncc1-c1ccc(F)cc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158637073?
The InChIKey is RUTOTLVNIAATPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN.B37/c1-12-10-18(14-2-6-15(19)7-3-14)21-11-17(12)13-4-8-16(20)9-5-13;1-20-30(21(2)3)35(31(22(4)5)23(6)7)37(34(28(16)17)29(18)19)36(32(24(8)9)25(10)11)33(26(12)13)27(14)15/h2-11H,1H3;.
What are the key properties of CID 158637073?
CID 158637073 has a molecular weight of 697.80 g/mol, XLogP of -8.57, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158637073 is sourced from PubChem (CID 158637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).