4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline

C106H103B2BrN12O4 — CID 157365885

IUPAC4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline
SMILESBrc1ccnc2c1ccc1cccnc12.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1
InChIInChI=1S/C53H43N7.C41H53B2N3O4.C12H7BrN2/c1-52(2,3)39-17-11-34(12-18-39)49-58-50(35-13-19-40(20-14-35)53(4,5)6)60-51(59-49)38-30-36(41-23-27-56-47-43(41)21-15-32-9-7-25-54-45(32)47)29-37(31-38)42-24-28-57-48-44(42)22-16-33-10-8-26-55-46(33)48;1-36(2,3)29-19-15-26(16-20-29)33-44-34(27-17-21-30(22-18-27)37(4,5)6)46-35(45-33)28-23-31(42-47-38(7,8)39(9,10)48-42)25-32(24-28)43-49-40(11,12)41(13,14)50-43;13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h7-31H,1-6H3;15-25H,1-14H3;1-7H
InChIKeyBJEDUZRPWLQRPU-UHFFFAOYSA-N
MW1710.60 g/mol
LogP24.61
Rot. Bonds10

About 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline

4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline (PubChem CID 157365885) has the molecular formula C106H103B2BrN12O4 and a molecular weight of 1710.60 g/mol. Its IUPAC name is 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline
PubChem CID157365885
Molecular FormulaC106H103B2BrN12O4
Molecular Weight1710.60 g/mol
Exact Mass1708.76
IUPAC Name4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline
SMILESBrc1ccnc2c1ccc1cccnc12.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1
InChIInChI=1S/C53H43N7.C41H53B2N3O4.C12H7BrN2/c1-52(2,3)39-17-11-34(12-18-39)49-58-50(35-13-19-40(20-14-35)53(4,5)6)60-51(59-49)38-30-36(41-23-27-56-47-43(41)21-15-32-9-7-25-54-45(32)47)29-37(31-38)42-24-28-57-48-44(42)22-16-33-10-8-26-55-46(33)48;1-36(2,3)29-19-15-26(16-20-29)33-44-34(27-17-21-30(22-18-27)37(4,5)6)46-35(45-33)28-23-31(42-47-38(7,8)39(9,10)48-42)25-32(24-28)43-49-40(11,12)41(13,14)50-43;13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h7-31H,1-6H3;15-25H,1-14H3;1-7H
InChIKeyBJEDUZRPWLQRPU-UHFFFAOYSA-N
XLogP24.61
TPSA191.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001710.60
LogP ≤ 524.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline with MolForge

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Related Compounds

2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158369391
2-[3,5-Bis(1,10-phenanthrolin-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90401561
2-[3,5-Bis(1,10-phenanthrolin-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 90401578
2-[3,5-Bis(1,10-phenanthrolin-4-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 90401620
2-[3-[4,6-Bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 117683958
2-[3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 121384789
2-[3-Bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 121384792
8-[7-[8-(1,10-Phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline
CID 126547963
4-[3-Bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 129200719
2-[3-Bromo-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 132030175
2-[3-Bromo-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 132030213
2-(4-Phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline
CID 137458525

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline?
The IUPAC name of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline (CID 157365885) is 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline.
What is the SMILES notation for 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline?
The canonical SMILES for 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline is Brc1ccnc2c1ccc1cccnc12.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1.
What is the InChIKey of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline?
The InChIKey is BJEDUZRPWLQRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N7.C41H53B2N3O4.C12H7BrN2/c1-52(2,3)39-17-11-34(12-18-39)49-58-50(35-13-19-40(20-14-35)53(4,5)6)60-51(59-49)38-30-36(41-23-27-56-47-43(41)21-15-32-9-7-25-54-45(32)47)29-37(31-38)42-24-28-57-48-44(42)22-16-33-10-8-26-55-46(33)48;1-36(2,3)29-19-15-26(16-20-29)33-44-34(27-17-21-30(22-18-27)37(4,5)6)46-35(45-33)28-23-31(42-47-38(7,8)39(9,10)48-42)25-32(24-28)43-49-40(11,12)41(13,14)50-43;13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h7-31H,1-6H3;15-25H,1-14H3;1-7H.
What are the key properties of 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline?
4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline has a molecular weight of 1710.60 g/mol, XLogP of 24.61, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-1,10-phenanthroline is sourced from PubChem (CID 157365885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).