2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline

C110H80BBrN8O2 — CID 158407990

IUPAC2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
SMILESBrc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)cc1.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(ccc9ccncc98)c7)cc6)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C52H34N4.C39H26BrN3.C19H20BNO2/c1-3-7-35(8-4-1)36-19-24-44(25-20-36)51-54-50(43-9-5-2-6-10-43)55-52(56-51)45-26-21-40(22-27-45)38-13-11-37(12-14-38)39-15-17-41(18-16-39)46-29-30-48-47(33-46)28-23-42-31-32-53-34-49(42)48;40-36-25-23-32(24-26-36)30-13-11-29(12-14-30)31-17-21-35(22-18-31)39-42-37(33-9-5-2-6-10-33)41-38(43-39)34-19-15-28(16-20-34)27-7-3-1-4-8-27;1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16/h1-34H;1-26H;5-12H,1-4H3
InChIKeyGYYAQILMAKVEFR-UHFFFAOYSA-N
MW1636.62 g/mol
LogP27.57
Rot. Bonds14

About 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline

2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline (PubChem CID 158407990) has the molecular formula C110H80BBrN8O2 and a molecular weight of 1636.62 g/mol. Its IUPAC name is 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline.

Molecular Properties

Compound Name2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
PubChem CID158407990
Molecular FormulaC110H80BBrN8O2
Molecular Weight1636.62 g/mol
Exact Mass1634.57
IUPAC Name2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
SMILESBrc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)cc1.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(ccc9ccncc98)c7)cc6)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C52H34N4.C39H26BrN3.C19H20BNO2/c1-3-7-35(8-4-1)36-19-24-44(25-20-36)51-54-50(43-9-5-2-6-10-43)55-52(56-51)45-26-21-40(22-27-45)38-13-11-37(12-14-38)39-15-17-41(18-16-39)46-29-30-48-47(33-46)28-23-42-31-32-53-34-49(42)48;40-36-25-23-32(24-26-36)30-13-11-29(12-14-30)31-17-21-35(22-18-31)39-42-37(33-9-5-2-6-10-33)41-38(43-39)34-19-15-28(16-20-34)27-7-3-1-4-8-27;1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16/h1-34H;1-26H;5-12H,1-4H3
InChIKeyGYYAQILMAKVEFR-UHFFFAOYSA-N
XLogP27.57
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.62
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline with MolForge

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Related Compounds

5-[3-[4,6-Bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-5-ylphenyl]isoquinoline
CID 118582384
7-[4-[3,5-Bis(3-naphthalen-2-ylphenyl)phenyl]-6-isoquinolin-7-yl-1,3,5-triazin-2-yl]isoquinoline
CID 118582433
7-[4-Isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
CID 122415946
8-[4-[4-[3-Phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 122416070
1-[4-[4-(4-Isoquinolin-1-ylphenyl)-6-[3-[4-(5-methyl-2-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 122416182
2-Naphthalen-1-yl-4-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine
CID 129293110
2-[3-[21-[5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]phenyl]-4-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridin-3-ylphenyl]-6-phenyl-1,3,5-triazine
CID 129293397
4-[4-[4-(4-Benzo[c]phenanthren-5-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-(4-benzo[c]phenanthren-5-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 130271378
2-[2-Methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130271478
2,4-Diphenyl-6-[4-[5-[2-[4-phenyl-6-[4-[2-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-pyridin-4-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 138750022
2-Phenyl-4-[4-[4-[4-phenyl-6-[4-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-6-[4-[5-(4-pyridin-4-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 138750117
2,4-Diphenyl-6-[4-[7-[4-[4-phenyl-6-[4-[1-(4-pyridin-3-ylphenyl)naphthalen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1-(4-pyridin-4-ylphenyl)naphthalen-2-yl]phenyl]-1,3,5-triazine
CID 138750119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?
The IUPAC name of 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline (CID 158407990) is 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline.
What is the SMILES notation for 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?
The canonical SMILES for 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline is Brc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)cc1.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(ccc9ccncc98)c7)cc6)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?
The InChIKey is GYYAQILMAKVEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C39H26BrN3.C19H20BNO2/c1-3-7-35(8-4-1)36-19-24-44(25-20-36)51-54-50(43-9-5-2-6-10-43)55-52(56-51)45-26-21-40(22-27-45)38-13-11-37(12-14-38)39-15-17-41(18-16-39)46-29-30-48-47(33-46)28-23-42-31-32-53-34-49(42)48;40-36-25-23-32(24-26-36)30-13-11-29(12-14-30)31-17-21-35(22-18-31)39-42-37(33-9-5-2-6-10-33)41-38(43-39)34-19-15-28(16-20-34)27-7-3-1-4-8-27;1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16/h1-34H;1-26H;5-12H,1-4H3.
What are the key properties of 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?
2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline has a molecular weight of 1636.62 g/mol, XLogP of 27.57, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline is sourced from PubChem (CID 158407990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).