2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine

C80H78BBrN6O2 — CID 157363674

IUPAC2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)n2)cc1
InChIInChI=1S/C37H33N3.C22H31BO2.C21H14BrN3/c1-3-8-29(9-4-1)34-38-35(30-10-5-2-6-11-30)40-36(39-34)32-13-7-12-31(21-32)28-14-16-33(17-15-28)37-22-25-18-26(23-37)20-27(19-25)24-37;1-20(2)21(3,4)25-23(24-20)19-7-5-18(6-8-19)22-12-15-9-16(13-22)11-17(10-15)14-22;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-17,21,25-27H,18-20,22-24H2;5-8,15-17H,9-14H2,1-4H3;1-14H
InChIKeyBIXUPSGTQJYOEI-UHFFFAOYSA-N
MW1246.26 g/mol
LogP19.10
Rot. Bonds10

About 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine

2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 157363674) has the molecular formula C80H78BBrN6O2 and a molecular weight of 1246.26 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID157363674
Molecular FormulaC80H78BBrN6O2
Molecular Weight1246.26 g/mol
Exact Mass1244.55
IUPAC Name2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)n2)cc1
InChIInChI=1S/C37H33N3.C22H31BO2.C21H14BrN3/c1-3-8-29(9-4-1)34-38-35(30-10-5-2-6-11-30)40-36(39-34)32-13-7-12-31(21-32)28-14-16-33(17-15-28)37-22-25-18-26(23-37)20-27(19-25)24-37;1-20(2)21(3,4)25-23(24-20)19-7-5-18(6-8-19)22-12-15-9-16(13-22)11-17(10-15)14-22;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-17,21,25-27H,18-20,22-24H2;5-8,15-17H,9-14H2,1-4H3;1-14H
InChIKeyBIXUPSGTQJYOEI-UHFFFAOYSA-N
XLogP19.10
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.26
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2,4-Di(biphenyl-4-yl)-6-(3-(4,4,5,5-tetramethyl1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 123987767
2,4-Bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159992290
2-[4-[2-(4-Bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 159391993
2-Bromo-9,9-difluorofluorene;2-[4-(9,9-difluorofluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 161209487
2,4-Bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 58412086
2,4-Bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 70800079
2-(7-Bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine
CID 88531614
4,6-Diphenyl-2-[5-(9-phenanthryl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 88542342
CID 88582080
CID 88582080
CID 88582123
CID 88582123
CID 88915490
CID 88915490
2-(3-Bromo-5-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 89568179

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine (CID 157363674) is 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is BIXUPSGTQJYOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3.C22H31BO2.C21H14BrN3/c1-3-8-29(9-4-1)34-38-35(30-10-5-2-6-11-30)40-36(39-34)32-13-7-12-31(21-32)28-14-16-33(17-15-28)37-22-25-18-26(23-37)20-27(19-25)24-37;1-20(2)21(3,4)25-23(24-20)19-7-5-18(6-8-19)22-12-15-9-16(13-22)11-17(10-15)14-22;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-17,21,25-27H,18-20,22-24H2;5-8,15-17H,9-14H2,1-4H3;1-14H.
What are the key properties of 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1246.26 g/mol, XLogP of 19.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(1-adamantyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 157363674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).