5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline

C108H74BBrN10O2 — CID 159160006

IUPAC5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
SMILESBrc1cc2cc3ccccc3nc2c2ncccc12.CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)c3ccccc23)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6cc7ccccc7nc6c6ncccc56)c5ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C51H31N5.C41H34BN3O2.C16H9BrN2/c1-3-14-32(15-4-1)49-54-50(33-16-5-2-6-17-33)56-51(55-49)44-28-27-41(38-21-10-11-22-39(38)44)40-25-26-42(37-20-9-8-19-36(37)40)45-31-35-30-34-18-7-12-24-46(34)53-47(35)48-43(45)23-13-29-52-48;1-40(2)41(3,4)47-42(46-40)36-26-25-33(30-20-13-14-22-34(30)36)32-23-24-35(31-21-12-11-19-29(31)32)39-44-37(27-15-7-5-8-16-27)43-38(45-39)28-17-9-6-10-18-28;17-13-9-11-8-10-4-1-2-6-14(10)19-15(11)16-12(13)5-3-7-18-16/h1-31H;5-26H,1-4H3;1-9H
InChIKeyKKJGHRZXIXGFBM-UHFFFAOYSA-N
MW1634.56 g/mol
LogP26.61
Rot. Bonds10

About 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline

5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline (PubChem CID 159160006) has the molecular formula C108H74BBrN10O2 and a molecular weight of 1634.56 g/mol. Its IUPAC name is 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
PubChem CID159160006
Molecular FormulaC108H74BBrN10O2
Molecular Weight1634.56 g/mol
Exact Mass1632.53
IUPAC Name5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
SMILESBrc1cc2cc3ccccc3nc2c2ncccc12.CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)c3ccccc23)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6cc7ccccc7nc6c6ncccc56)c5ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C51H31N5.C41H34BN3O2.C16H9BrN2/c1-3-14-32(15-4-1)49-54-50(33-16-5-2-6-17-33)56-51(55-49)44-28-27-41(38-21-10-11-22-39(38)44)40-25-26-42(37-20-9-8-19-36(37)40)45-31-35-30-34-18-7-12-24-46(34)53-47(35)48-43(45)23-13-29-52-48;1-40(2)41(3,4)47-42(46-40)36-26-25-33(30-20-13-14-22-34(30)36)32-23-24-35(31-21-12-11-19-29(31)32)39-44-37(27-15-7-5-8-16-27)43-38(45-39)28-17-9-6-10-18-28;17-13-9-11-8-10-4-1-2-6-14(10)19-15(11)16-12(13)5-3-7-18-16/h1-31H;5-26H,1-4H3;1-9H
InChIKeyKKJGHRZXIXGFBM-UHFFFAOYSA-N
XLogP26.61
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.56
LogP ≤ 526.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline with MolForge

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Related Compounds

5-[4-[6-[4-(1,10-Phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
CID 118488710
5-[4-[6-[4-(1,10-Phenanthrolin-5-yl)-1,3,5-triazin-2-yl]phenanthren-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
CID 121287277
5-[4-[2-[4-(1,10-Phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
CID 121287425
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
6-Bromo-2-(4-pyrimidin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134599286
6-[7-[7-[4-[6,10-Bis(1,3,5-triazin-2-yl)triphenylen-2-yl]-1,3,5-triazin-2-yl]benzo[h]quinolin-2-yl]triphenylen-2-yl]-2-[7-(5-methyl-6-pyridin-2-yl-2-pyridinyl)triphenylen-2-yl]-1,10-phenanthroline
CID 137458844
5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484488
2-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline
CID 139419216
5-[6-Phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-1,10-phenanthroline
CID 140796978
2-[10-[6-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)quinolin-6-yl]quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline
CID 145750400
2-[4-[6-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)quinolin-6-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145750469

Frequently Asked Questions

What is the IUPAC name of 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
The IUPAC name of 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline (CID 159160006) is 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline is Brc1cc2cc3ccccc3nc2c2ncccc12.CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)c3ccccc23)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6cc7ccccc7nc6c6ncccc56)c5ccccc45)c4ccccc34)n2)cc1.
What is the InChIKey of 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
The InChIKey is KKJGHRZXIXGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5.C41H34BN3O2.C16H9BrN2/c1-3-14-32(15-4-1)49-54-50(33-16-5-2-6-17-33)56-51(55-49)44-28-27-41(38-21-10-11-22-39(38)44)40-25-26-42(37-20-9-8-19-36(37)40)45-31-35-30-34-18-7-12-24-46(34)53-47(35)48-43(45)23-13-29-52-48;1-40(2)41(3,4)47-42(46-40)36-26-25-33(30-20-13-14-22-34(30)36)32-23-24-35(31-21-12-11-19-29(31)32)39-44-37(27-15-7-5-8-16-27)43-38(45-39)28-17-9-6-10-18-28;17-13-9-11-8-10-4-1-2-6-14(10)19-15(11)16-12(13)5-3-7-18-16/h1-31H;5-26H,1-4H3;1-9H.
What are the key properties of 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline has a molecular weight of 1634.56 g/mol, XLogP of 26.61, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 159160006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).