9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C97H70BBr2N9O2 — CID 160800923

IUPAC9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1c(Br)c2ccccc2c2ccccc12.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C56H36N6.C27H26BN3O2.C14H8Br2/c1-5-17-39(18-6-1)51-57-52(40-19-7-2-8-20-40)60-55(59-51)43-33-29-37(30-34-43)49-47-27-15-13-25-45(47)46-26-14-16-28-48(46)50(49)38-31-35-44(36-32-38)56-61-53(41-21-9-3-10-22-41)58-54(62-56)42-23-11-4-12-24-42;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-36H;5-18H,1-4H3;1-8H
InChIKeySDBCYLNCIDYFBL-UHFFFAOYSA-N
MW1564.31 g/mol
LogP24.39
Rot. Bonds12

About 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 160800923) has the molecular formula C97H70BBr2N9O2 and a molecular weight of 1564.31 g/mol. Its IUPAC name is 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID160800923
Molecular FormulaC97H70BBr2N9O2
Molecular Weight1564.31 g/mol
Exact Mass1561.41
IUPAC Name9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1c(Br)c2ccccc2c2ccccc12.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C56H36N6.C27H26BN3O2.C14H8Br2/c1-5-17-39(18-6-1)51-57-52(40-19-7-2-8-20-40)60-55(59-51)43-33-29-37(30-34-43)49-47-27-15-13-25-45(47)46-26-14-16-28-48(46)50(49)38-31-35-44(36-32-38)56-61-53(41-21-9-3-10-22-41)58-54(62-56)42-23-11-4-12-24-42;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-36H;5-18H,1-4H3;1-8H
InChIKeySDBCYLNCIDYFBL-UHFFFAOYSA-N
XLogP24.39
TPSA134.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.31
LogP ≤ 524.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 160800923) is 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1c(Br)c2ccccc2c2ccccc12.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SDBCYLNCIDYFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6.C27H26BN3O2.C14H8Br2/c1-5-17-39(18-6-1)51-57-52(40-19-7-2-8-20-40)60-55(59-51)43-33-29-37(30-34-43)49-47-27-15-13-25-45(47)46-26-14-16-28-48(46)50(49)38-31-35-44(36-32-38)56-61-53(41-21-9-3-10-22-41)58-54(62-56)42-23-11-4-12-24-42;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-36H;5-18H,1-4H3;1-8H.
What are the key properties of 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1564.31 g/mol, XLogP of 24.39, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibromophenanthrene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 160800923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).