CID 158416188

C58H37BCl3N6O2 — CID 158416188

IUPAC—
SMILESClc1nc(-c2cccc(-c3cccc4ccccc34)c2)nc(-c2cccc3ccccc23)n1.Clc1nc(Cl)nc(-c2cccc3ccccc23)n1.O[B]Oc1cccc(-c2cccc3ccccc23)c1
InChIInChI=1S/C29H18ClN3.C16H12BO2.C13H7Cl2N3/c30-29-32-27(31-28(33-29)26-17-7-11-20-9-2-4-15-24(20)26)22-13-5-12-21(18-22)25-16-6-10-19-8-1-3-14-23(19)25;18-17-19-14-8-3-7-13(11-14)16-10-4-6-12-5-1-2-9-15(12)16;14-12-16-11(17-13(15)18-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-18H;1-11,18H;1-7H
InChIKeyYQYLKYCKVKTLKD-UHFFFAOYSA-N
MW967.15 g/mol
LogP15.24
Rot. Bonds7

About CID 158416188

CID 158416188 (PubChem CID 158416188) has the molecular formula C58H37BCl3N6O2 and a molecular weight of 967.15 g/mol.

Molecular Properties

Compound NameCID 158416188
PubChem CID158416188
Molecular FormulaC58H37BCl3N6O2
Molecular Weight967.15 g/mol
Exact Mass965.21
IUPAC Name—
SMILESClc1nc(-c2cccc(-c3cccc4ccccc34)c2)nc(-c2cccc3ccccc23)n1.Clc1nc(Cl)nc(-c2cccc3ccccc23)n1.O[B]Oc1cccc(-c2cccc3ccccc23)c1
InChIInChI=1S/C29H18ClN3.C16H12BO2.C13H7Cl2N3/c30-29-32-27(31-28(33-29)26-17-7-11-20-9-2-4-15-24(20)26)22-13-5-12-21(18-22)25-16-6-10-19-8-1-3-14-23(19)25;18-17-19-14-8-3-7-13(11-14)16-10-4-6-12-5-1-2-9-15(12)16;14-12-16-11(17-13(15)18-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-18H;1-11,18H;1-7H
InChIKeyYQYLKYCKVKTLKD-UHFFFAOYSA-N
XLogP15.24
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.15
LogP ≤ 515.24
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-naphthalen-1-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 169039948
CID 161032675
CID 161032675
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 118688280
2-chloro-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177076801
2-anthracen-2-yl-4-chloro-6-naphthalen-1-yl-1,3,5-triazine
CID 171598261
2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509602
2-naphthalen-1-yl-4-(3-phenylnaphthalen-2-yl)-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 177278754
2-chloro-4-(3-naphthalen-1-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171730934
2-chloro-4-(5-phenylnaphthalen-1-yl)-6-[8-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278821
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076826
2,4-dinaphthalen-1-yl-6-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 174244399
CID 159139599
CID 159139599

Frequently Asked Questions

What is the IUPAC name of CID 158416188?
The IUPAC name of CID 158416188 (CID 158416188) is not available.
What is the SMILES notation for CID 158416188?
The canonical SMILES for CID 158416188 is Clc1nc(-c2cccc(-c3cccc4ccccc34)c2)nc(-c2cccc3ccccc23)n1.Clc1nc(Cl)nc(-c2cccc3ccccc23)n1.O[B]Oc1cccc(-c2cccc3ccccc23)c1.
What is the InChIKey of CID 158416188?
The InChIKey is YQYLKYCKVKTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN3.C16H12BO2.C13H7Cl2N3/c30-29-32-27(31-28(33-29)26-17-7-11-20-9-2-4-15-24(20)26)22-13-5-12-21(18-22)25-16-6-10-19-8-1-3-14-23(19)25;18-17-19-14-8-3-7-13(11-14)16-10-4-6-12-5-1-2-9-15(12)16;14-12-16-11(17-13(15)18-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-18H;1-11,18H;1-7H.
What are the key properties of CID 158416188?
CID 158416188 has a molecular weight of 967.15 g/mol, XLogP of 15.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158416188 is sourced from PubChem (CID 158416188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).