4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

C88H65BBr2N6O2 — CID 158703036

IUPAC4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.OB(O)C1=Cc2ccccc2C2C=CC=CC12
InChIInChI=1S/C51H35N3.C23H17Br2N3.C14H13BO2/c1-32-19-23-34(24-20-32)49-52-50(35-25-21-33(2)22-26-35)54-51(53-49)40-28-38(47-30-36-11-3-5-13-41(36)43-15-7-9-17-45(43)47)27-39(29-40)48-31-37-12-4-6-14-42(37)44-16-8-10-18-46(44)48;1-14-3-7-16(8-4-14)21-26-22(17-9-5-15(2)6-10-17)28-23(27-21)18-11-19(24)13-20(25)12-18;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-31H,1-2H3;3-13H,1-2H3;1-9,12-13,16-17H
InChIKeyIHTYTWMLKMYLOS-UHFFFAOYSA-N
MW1409.15 g/mol
LogP22.37
Rot. Bonds9

About 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (PubChem CID 158703036) has the molecular formula C88H65BBr2N6O2 and a molecular weight of 1409.15 g/mol. Its IUPAC name is 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
PubChem CID158703036
Molecular FormulaC88H65BBr2N6O2
Molecular Weight1409.15 g/mol
Exact Mass1406.36
IUPAC Name4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.OB(O)C1=Cc2ccccc2C2C=CC=CC12
InChIInChI=1S/C51H35N3.C23H17Br2N3.C14H13BO2/c1-32-19-23-34(24-20-32)49-52-50(35-25-21-33(2)22-26-35)54-51(53-49)40-28-38(47-30-36-11-3-5-13-41(36)43-15-7-9-17-45(43)47)27-39(29-40)48-31-37-12-4-6-14-42(37)44-16-8-10-18-46(44)48;1-14-3-7-16(8-4-14)21-26-22(17-9-5-15(2)6-10-17)28-23(27-21)18-11-19(24)13-20(25)12-18;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-31H,1-2H3;3-13H,1-2H3;1-9,12-13,16-17H
InChIKeyIHTYTWMLKMYLOS-UHFFFAOYSA-N
XLogP22.37
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.15
LogP ≤ 522.37
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 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 129301230
2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866
2-(6b,10a-dihydrofluoranthen-3-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 70882537
2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 88542086
2-(9,9-diphenyl-4b,8a-dihydrofluoren-2-yl)-4-[4-(6-methylnaphthalen-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
CID 130180840
2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 155658951
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
methane;2-[3-[4-(2-methyl-3-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 158307635
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 140703499
9-[2-(4-methylphenyl)phenyl]phenanthrene
CID 140958639
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936

Frequently Asked Questions

What is the IUPAC name of 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (CID 158703036) is 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.OB(O)C1=Cc2ccccc2C2C=CC=CC12.
What is the InChIKey of 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The InChIKey is IHTYTWMLKMYLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3.C23H17Br2N3.C14H13BO2/c1-32-19-23-34(24-20-32)49-52-50(35-25-21-33(2)22-26-35)54-51(53-49)40-28-38(47-30-36-11-3-5-13-41(36)43-15-7-9-17-45(43)47)27-39(29-40)48-31-37-12-4-6-14-42(37)44-16-8-10-18-46(44)48;1-14-3-7-16(8-4-14)21-26-22(17-9-5-15(2)6-10-17)28-23(27-21)18-11-19(24)13-20(25)12-18;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-31H,1-2H3;3-13H,1-2H3;1-9,12-13,16-17H.
What are the key properties of 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine has a molecular weight of 1409.15 g/mol, XLogP of 22.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,8a-dihydrophenanthren-9-ylboronic acid;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine;2-[3,5-di(phenanthren-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 158703036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).