CID 161032675

C62H41BCl3N6O2 — CID 161032675

IUPAC—
SMILESClc1nc(-c2ccc3cc(-c4ccccc4)ccc3c2)nc(-c2ccccc2-c2ccccc2)n1.Clc1nc(Cl)nc(-c2ccccc2-c2ccccc2)n1.O[B]Oc1ccc2cc(-c3ccccc3)ccc2c1
InChIInChI=1S/C31H20ClN3.C16H12BO2.C15H9Cl2N3/c32-31-34-29(33-30(35-31)28-14-8-7-13-27(28)22-11-5-2-6-12-22)26-18-17-24-19-23(15-16-25(24)20-26)21-9-3-1-4-10-21;18-17-19-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;16-14-18-13(19-15(17)20-14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-20H;1-11,18H;1-9H
InChIKeyFOFGTJWVEPWTKS-UHFFFAOYSA-N
MW1019.22 g/mol
LogP16.27
Rot. Bonds9

About CID 161032675

CID 161032675 (PubChem CID 161032675) has the molecular formula C62H41BCl3N6O2 and a molecular weight of 1019.22 g/mol.

Molecular Properties

Compound NameCID 161032675
PubChem CID161032675
Molecular FormulaC62H41BCl3N6O2
Molecular Weight1019.22 g/mol
Exact Mass1017.24
IUPAC Name—
SMILESClc1nc(-c2ccc3cc(-c4ccccc4)ccc3c2)nc(-c2ccccc2-c2ccccc2)n1.Clc1nc(Cl)nc(-c2ccccc2-c2ccccc2)n1.O[B]Oc1ccc2cc(-c3ccccc3)ccc2c1
InChIInChI=1S/C31H20ClN3.C16H12BO2.C15H9Cl2N3/c32-31-34-29(33-30(35-31)28-14-8-7-13-27(28)22-11-5-2-6-12-22)26-18-17-24-19-23(15-16-25(24)20-26)21-9-3-1-4-10-21;18-17-19-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;16-14-18-13(19-15(17)20-14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-20H;1-11,18H;1-9H
InChIKeyFOFGTJWVEPWTKS-UHFFFAOYSA-N
XLogP16.27
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.22
LogP ≤ 516.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(7-phenylnaphthalen-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 170691035
2-chloro-4-(2-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 171731283
CID 158416188
CID 158416188
2-chloro-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166022200
2-chloro-4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164745875
2-chloro-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166022207
CID 170776693
CID 170776693
2-chloro-4-(2,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 123986773
2-chloro-4-naphthalen-2-yl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-chloro-4-(2-phenylphenyl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
CID 165041831
CID 164975367
CID 164975367
2-naphthalen-2-yl-4-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164991362
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 165078366

Frequently Asked Questions

What is the IUPAC name of CID 161032675?
The IUPAC name of CID 161032675 (CID 161032675) is not available.
What is the SMILES notation for CID 161032675?
The canonical SMILES for CID 161032675 is Clc1nc(-c2ccc3cc(-c4ccccc4)ccc3c2)nc(-c2ccccc2-c2ccccc2)n1.Clc1nc(Cl)nc(-c2ccccc2-c2ccccc2)n1.O[B]Oc1ccc2cc(-c3ccccc3)ccc2c1.
What is the InChIKey of CID 161032675?
The InChIKey is FOFGTJWVEPWTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3.C16H12BO2.C15H9Cl2N3/c32-31-34-29(33-30(35-31)28-14-8-7-13-27(28)22-11-5-2-6-12-22)26-18-17-24-19-23(15-16-25(24)20-26)21-9-3-1-4-10-21;18-17-19-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;16-14-18-13(19-15(17)20-14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-20H;1-11,18H;1-9H.
What are the key properties of CID 161032675?
CID 161032675 has a molecular weight of 1019.22 g/mol, XLogP of 16.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161032675 is sourced from PubChem (CID 161032675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).