2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C114H78BBrN6O4 — CID 159887874

IUPAC2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESBrc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.CC1(C)OB(c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2)OC1(C)C.c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)cc21
InChIInChI=1S/C54H33N3O.C35H30BN3O2.C25H15BrO/c1-3-13-38-31-41(27-23-34(38)11-1)52-55-51(56-53(57-52)42-28-24-35-12-2-4-14-39(35)32-42)37-25-21-36(22-26-37)40-29-30-44-43-15-5-6-16-45(43)54(48(44)33-40)46-17-7-9-19-49(46)58-50-20-10-8-18-47(50)54;1-34(2)35(3,4)41-36(40-34)30-19-17-25(18-20-30)31-37-32(28-15-13-23-9-5-7-11-26(23)21-28)39-33(38-31)29-16-14-24-10-6-8-12-27(24)22-29;26-16-13-14-18-17-7-1-2-8-19(17)25(22(18)15-16)20-9-3-5-11-23(20)27-24-12-6-4-10-21(24)25/h1-33H;5-22H,1-4H3;1-15H
InChIKeyNUJCJSXBPKMLFH-UHFFFAOYSA-N
MW1686.63 g/mol
LogP27.71
Rot. Bonds8

About 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 159887874) has the molecular formula C114H78BBrN6O4 and a molecular weight of 1686.63 g/mol. Its IUPAC name is 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID159887874
Molecular FormulaC114H78BBrN6O4
Molecular Weight1686.63 g/mol
Exact Mass1684.54
IUPAC Name2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESBrc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.CC1(C)OB(c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2)OC1(C)C.c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)cc21
InChIInChI=1S/C54H33N3O.C35H30BN3O2.C25H15BrO/c1-3-13-38-31-41(27-23-34(38)11-1)52-55-51(56-53(57-52)42-28-24-35-12-2-4-14-39(35)32-42)37-25-21-36(22-26-37)40-29-30-44-43-15-5-6-16-45(43)54(48(44)33-40)46-17-7-9-19-49(46)58-50-20-10-8-18-47(50)54;1-34(2)35(3,4)41-36(40-34)30-19-17-25(18-20-30)31-37-32(28-15-13-23-9-5-7-11-26(23)21-28)39-33(38-31)29-16-14-24-10-6-8-12-27(24)22-29;26-16-13-14-18-17-7-1-2-8-19(17)25(22(18)15-16)20-9-3-5-11-23(20)27-24-12-6-4-10-21(24)25/h1-33H;5-22H,1-4H3;1-15H
InChIKeyNUJCJSXBPKMLFH-UHFFFAOYSA-N
XLogP27.71
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001686.63
LogP ≤ 527.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 129263263
2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 164961042
2'-bromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 161389102
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2,4-diphenyl-6-spiro[benzo[b]fluorene-11,9'-xanthene]-8-yl-1,3,5-triazine
CID 163915981
2-bromo-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170180907
2-naphthalen-2-yl-4-[2-[3-[4-[4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 137391672
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-1,3,5-triazine
CID 153297845
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571454
2,4-diphenyl-6-spiro[benzo[b]xanthene-12,9'-fluorene]-9-yl-1,3,5-triazine
CID 163941114
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 140947408

Frequently Asked Questions

What is the IUPAC name of 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 159887874) is 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is Brc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.CC1(C)OB(c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2)OC1(C)C.c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)cc21.
What is the InChIKey of 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is NUJCJSXBPKMLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O.C35H30BN3O2.C25H15BrO/c1-3-13-38-31-41(27-23-34(38)11-1)52-55-51(56-53(57-52)42-28-24-35-12-2-4-14-39(35)32-42)37-25-21-36(22-26-37)40-29-30-44-43-15-5-6-16-45(43)54(48(44)33-40)46-17-7-9-19-49(46)58-50-20-10-8-18-47(50)54;1-34(2)35(3,4)41-36(40-34)30-19-17-25(18-20-30)31-37-32(28-15-13-23-9-5-7-11-26(23)21-28)39-33(38-31)29-16-14-24-10-6-8-12-27(24)22-29;26-16-13-14-18-17-7-1-2-8-19(17)25(22(18)15-16)20-9-3-5-11-23(20)27-24-12-6-4-10-21(24)25/h1-33H;5-22H,1-4H3;1-15H.
What are the key properties of 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 1686.63 g/mol, XLogP of 27.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromospiro[fluorene-9,9'-xanthene];2,4-dinaphthalen-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 159887874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).