2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C84H60BBrN6O4 — CID 162176820

IUPAC2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2ccc3c(oc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cccc43)c21.CC1(C)c2ccccc2-c2ccc3c(oc4c(B(O)O)cccc43)c21
InChIInChI=1S/C42H29N3O.C21H17BO3.C21H14BrN3/c1-42(2)35-19-10-9-16-31(35)32-24-25-34-33-18-11-17-30(37(33)46-38(34)36(32)42)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28;1-21(2)16-8-4-3-6-12(16)13-10-11-15-14-7-5-9-17(22(23)24)19(14)25-20(15)18(13)21;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h3-25H,1-2H3;3-11,23-24H,1-2H3;1-14H
InChIKeyZOMPDHAAYUAWIJ-UHFFFAOYSA-N
MW1308.16 g/mol
LogP19.95
Rot. Bonds8

About 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 162176820) has the molecular formula C84H60BBrN6O4 and a molecular weight of 1308.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID162176820
Molecular FormulaC84H60BBrN6O4
Molecular Weight1308.16 g/mol
Exact Mass1306.40
IUPAC Name2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2ccc3c(oc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cccc43)c21.CC1(C)c2ccccc2-c2ccc3c(oc4c(B(O)O)cccc43)c21
InChIInChI=1S/C42H29N3O.C21H17BO3.C21H14BrN3/c1-42(2)35-19-10-9-16-31(35)32-24-25-34-33-18-11-17-30(37(33)46-38(34)36(32)42)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28;1-21(2)16-8-4-3-6-12(16)13-10-11-15-14-7-5-9-17(22(23)24)19(14)25-20(15)18(13)21;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h3-25H,1-2H3;3-11,23-24H,1-2H3;1-14H
InChIKeyZOMPDHAAYUAWIJ-UHFFFAOYSA-N
XLogP19.95
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.16
LogP ≤ 519.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-[6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651128
2-[3-[6-(9,9-dimethylfluoren-3-yl)dibenzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121244824
2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 130232482
2-dibenzofuran-4-yl-4-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 139303929
2-(9,9-dimethylfluoren-2-yl)-4-[8-(9,9-dimethylfluoren-1-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 146651225
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-15-phenyl-4-oxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),19,21,23,26-dodecaene
CID 163421079
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297
5,5-dimethyl-3-[4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]indeno[1,2-c]pyridine
CID 118650889
2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 130233245
(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)boronic acid
CID 123442682
2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-4-yl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 130232494
2-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166953318

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 162176820) is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2ccc3c(oc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cccc43)c21.CC1(C)c2ccccc2-c2ccc3c(oc4c(B(O)O)cccc43)c21.
What is the InChIKey of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ZOMPDHAAYUAWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O.C21H17BO3.C21H14BrN3/c1-42(2)35-19-10-9-16-31(35)32-24-25-34-33-18-11-17-30(37(33)46-38(34)36(32)42)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28;1-21(2)16-8-4-3-6-12(16)13-10-11-15-14-7-5-9-17(22(23)24)19(14)25-20(15)18(13)21;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h3-25H,1-2H3;3-11,23-24H,1-2H3;1-14H.
What are the key properties of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1308.16 g/mol, XLogP of 19.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)boronic acid;2-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 162176820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).