2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline

C116H80BBrN8O4 — CID 159192942

IUPAC2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc3c2Oc2c(-c4cccc5cccnc45)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4Oc4c(-c6cccc7cccnc67)cccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C55H34N4O.C40H32BNO3.C21H14BrN3/c1-3-16-36(17-4-1)52-57-53(37-18-5-2-6-19-37)59-54(58-52)39-22-11-21-38(34-39)40-26-13-31-47-50(40)60-51-44(43-27-12-20-35-23-15-33-56-49(35)43)28-14-32-48(51)55(47)45-29-9-7-24-41(45)42-25-8-10-30-46(42)55;1-38(2)39(3,4)45-41(44-38)34-23-11-22-33-37(34)43-36-29(28-17-9-13-25-14-12-24-42-35(25)28)18-10-21-32(36)40(33)30-19-7-5-15-26(30)27-16-6-8-20-31(27)40;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-34H;5-24H,1-4H3;1-14H
InChIKeyKOHXJMJUIQANDD-UHFFFAOYSA-N
MW1740.68 g/mol
LogP27.53
Rot. Bonds10

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline (PubChem CID 159192942) has the molecular formula C116H80BBrN8O4 and a molecular weight of 1740.68 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
PubChem CID159192942
Molecular FormulaC116H80BBrN8O4
Molecular Weight1740.68 g/mol
Exact Mass1738.56
IUPAC Name2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc3c2Oc2c(-c4cccc5cccnc45)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4Oc4c(-c6cccc7cccnc67)cccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C55H34N4O.C40H32BNO3.C21H14BrN3/c1-3-16-36(17-4-1)52-57-53(37-18-5-2-6-19-37)59-54(58-52)39-22-11-21-38(34-39)40-26-13-31-47-50(40)60-51-44(43-27-12-20-35-23-15-33-56-49(35)43)28-14-32-48(51)55(47)45-29-9-7-24-41(45)42-25-8-10-30-46(42)55;1-38(2)39(3,4)45-41(44-38)34-23-11-22-33-37(34)43-36-29(28-17-9-13-25-14-12-24-42-35(25)28)18-10-21-32(36)40(33)30-19-7-5-15-26(30)27-16-6-8-20-31(27)40;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-34H;5-24H,1-4H3;1-14H
InChIKeyKOHXJMJUIQANDD-UHFFFAOYSA-N
XLogP27.53
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.68
LogP ≤ 527.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline (CID 159192942) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline.
What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccc3c2Oc2c(-c4cccc5cccnc45)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4Oc4c(-c6cccc7cccnc67)cccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
The InChIKey is KOHXJMJUIQANDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4O.C40H32BNO3.C21H14BrN3/c1-3-16-36(17-4-1)52-57-53(37-18-5-2-6-19-37)59-54(58-52)39-22-11-21-38(34-39)40-26-13-31-47-50(40)60-51-44(43-27-12-20-35-23-15-33-56-49(35)43)28-14-32-48(51)55(47)45-29-9-7-24-41(45)42-25-8-10-30-46(42)55;1-38(2)39(3,4)45-41(44-38)34-23-11-22-33-37(34)43-36-29(28-17-9-13-25-14-12-24-42-35(25)28)18-10-21-32(36)40(33)30-19-7-5-15-26(30)27-16-6-8-20-31(27)40;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-34H;5-24H,1-4H3;1-14H.
What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline has a molecular weight of 1740.68 g/mol, XLogP of 27.53, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;8-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline is sourced from PubChem (CID 159192942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).