(3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine

C90H58BCl3N6O2 — CID 158253556

IUPAC(3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
SMILESClc1cccc(-c2nc(-c3cccc(-c4ccccc4-c4ccccc4)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)c1.Clc1nc(-c2cccc(-c3ccccc3-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C45H28ClN3.C39H24ClN3.C6H6BClO2/c46-34-17-11-16-32(27-34)44-47-43(31-15-10-14-30(26-31)36-19-5-4-18-35(36)29-12-2-1-3-13-29)48-45(49-44)33-24-25-41-39-22-7-6-20-37(39)38-21-8-9-23-40(38)42(41)28-33;40-39-42-37(27-14-10-13-26(23-27)30-16-5-4-15-29(30)25-11-2-1-3-12-25)41-38(43-39)28-21-22-35-33-19-7-6-17-31(33)32-18-8-9-20-34(32)36(35)24-28;8-6-3-1-2-5(4-6)7(9)10/h1-28H;1-24H;1-4,9-10H
InChIKeyGGZSIXVEJZKATR-UHFFFAOYSA-N
MW1372.66 g/mol
LogP22.99
Rot. Bonds10

About (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine

(3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 158253556) has the molecular formula C90H58BCl3N6O2 and a molecular weight of 1372.66 g/mol. Its IUPAC name is (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name(3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
PubChem CID158253556
Molecular FormulaC90H58BCl3N6O2
Molecular Weight1372.66 g/mol
Exact Mass1370.38
IUPAC Name(3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
SMILESClc1cccc(-c2nc(-c3cccc(-c4ccccc4-c4ccccc4)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)c1.Clc1nc(-c2cccc(-c3ccccc3-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C45H28ClN3.C39H24ClN3.C6H6BClO2/c46-34-17-11-16-32(27-34)44-47-43(31-15-10-14-30(26-31)36-19-5-4-18-35(36)29-12-2-1-3-13-29)48-45(49-44)33-24-25-41-39-22-7-6-20-37(39)38-21-8-9-23-40(38)42(41)28-33;40-39-42-37(27-14-10-13-26(23-27)30-16-5-4-15-29(30)25-11-2-1-3-12-25)41-38(43-39)28-21-22-35-33-19-7-6-17-31(33)32-18-8-9-20-34(32)36(35)24-28;8-6-3-1-2-5(4-6)7(9)10/h1-28H;1-24H;1-4,9-10H
InChIKeyGGZSIXVEJZKATR-UHFFFAOYSA-N
XLogP22.99
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.66
LogP ≤ 522.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine with MolForge

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Related Compounds

2-(3'-Chlorobiphenyl-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 90177101
2-(3'-Chlorobiphenyl-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 91972125
2-(4-Fluorophenyl)-4-[3-[7-[3-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075082
2-(4-Fluorophenyl)-4-[3-[7-[3-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075095
2-(4-Fluorophenyl)-4-[4-[7-[4-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075133
2-(4-Fluorophenyl)-4-[4-[8-[4-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075159
2-(4-Fluorophenyl)-4-[4-[5-[4-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075160
2-(4-Fluorophenyl)-4-[4-[7-[4-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118075214
2-(4-Fluorophenyl)-4-[3-[5-[3-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 118133287
2-[3,5-Dichloro-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 126608675
2-(7-Fluorotriphenylen-2-yl)-4-phenyl-6-[5-[7-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]triphenylen-2-yl]naphthalen-2-yl]-1,3,5-triazine
CID 137458945
2-(3-Chloro-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159408074

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine?
The IUPAC name of (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine (CID 158253556) is (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine.
What is the SMILES notation for (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine?
The canonical SMILES for (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine is Clc1cccc(-c2nc(-c3cccc(-c4ccccc4-c4ccccc4)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)c1.Clc1nc(-c2cccc(-c3ccccc3-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine?
The InChIKey is GGZSIXVEJZKATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28ClN3.C39H24ClN3.C6H6BClO2/c46-34-17-11-16-32(27-34)44-47-43(31-15-10-14-30(26-31)36-19-5-4-18-35(36)29-12-2-1-3-13-29)48-45(49-44)33-24-25-41-39-22-7-6-20-37(39)38-21-8-9-23-40(38)42(41)28-33;40-39-42-37(27-14-10-13-26(23-27)30-16-5-4-15-29(30)25-11-2-1-3-12-25)41-38(43-39)28-21-22-35-33-19-7-6-17-31(33)32-18-8-9-20-34(32)36(35)24-28;8-6-3-1-2-5(4-6)7(9)10/h1-28H;1-24H;1-4,9-10H.
What are the key properties of (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine?
(3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 1372.66 g/mol, XLogP of 22.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)boronic acid;2-(3-chlorophenyl)-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine;2-chloro-4-[3-(2-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 158253556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).