4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid

C112H88BClN6O2 — CID 157372863

IUPAC4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid
SMILESC.C.CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(Cl)cccc32)c2ccccc21.OB(O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C55H39N3.C28H21Cl.C27H20BN3O2.2CH4/c1-54(2)45-23-11-13-25-47(45)55(48-26-14-12-24-46(48)54)44-22-10-9-20-43(44)50-42(21-15-27-49(50)55)38-30-34-41(35-31-38)53-57-51(39-18-7-4-8-19-39)56-52(58-53)40-32-28-37(29-33-40)36-16-5-3-6-17-36;1-27(2)20-12-5-7-14-22(20)28(23-15-8-6-13-21(23)27)19-11-4-3-10-18(19)26-24(28)16-9-17-25(26)29;32-28(33)24-17-15-23(16-18-24)27-30-25(21-9-5-2-6-10-21)29-26(31-27)22-13-11-20(12-14-22)19-7-3-1-4-8-19;;/h3-35H,1-2H3;3-17H,1-2H3;1-18,32-33H;2*1H4
InChIKeyBJYWGLVEBASBSI-UHFFFAOYSA-N
MW1596.24 g/mol
LogP26.04
Rot. Bonds10

About 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid

4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid (PubChem CID 157372863) has the molecular formula C112H88BClN6O2 and a molecular weight of 1596.24 g/mol. Its IUPAC name is 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid
PubChem CID157372863
Molecular FormulaC112H88BClN6O2
Molecular Weight1596.24 g/mol
Exact Mass1594.68
IUPAC Name4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid
SMILESC.C.CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(Cl)cccc32)c2ccccc21.OB(O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C55H39N3.C28H21Cl.C27H20BN3O2.2CH4/c1-54(2)45-23-11-13-25-47(45)55(48-26-14-12-24-46(48)54)44-22-10-9-20-43(44)50-42(21-15-27-49(50)55)38-30-34-41(35-31-38)53-57-51(39-18-7-4-8-19-39)56-52(58-53)40-32-28-37(29-33-40)36-16-5-3-6-17-36;1-27(2)20-12-5-7-14-22(20)28(23-15-8-6-13-21(23)27)19-11-4-3-10-18(19)26-24(28)16-9-17-25(26)29;32-28(33)24-17-15-23(16-18-24)27-30-25(21-9-5-2-6-10-21)29-26(31-27)22-13-11-20(12-14-22)19-7-3-1-4-8-19;;/h3-35H,1-2H3;3-17H,1-2H3;1-18,32-33H;2*1H4
InChIKeyBJYWGLVEBASBSI-UHFFFAOYSA-N
XLogP26.04
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001596.24
LogP ≤ 526.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

2,7-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)9,9'-spirobi[fluorene]
CID 58827727
2-(3-Chloro-4-fluorophenyl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 162486327
2-(9,9-Diethylfluoren-2-yl)-4-[4-(9,9-diethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-1,3,5-triazine
CID 101847586
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 20652069
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-ethyl-9-methylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 20652071
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 23526209
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)-12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]-4,6-diphenyl-1,3,5-triazine
CID 57913613
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)-12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-4,6-diphenyl-1,3,5-triazine
CID 57913661
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)-12,12,15,15-tetramethyl-18-hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaenyl]-4,6-diphenyl-1,3,5-triazine
CID 57913936
2-[10-[4-[2,7-Dibutyl-9-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]fluoren-9-yl]phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 57983869
2-[7,11-Ditert-butyl-3-(4,6-dimethyl-1,3,5-triazin-2-yl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl]-4,6-dimethyl-1,3,5-triazine
CID 58068271
2-Methyl-4-[7'-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-phenyl-1,3,5-triazine
CID 58233273

Frequently Asked Questions

What is the IUPAC name of 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid?
The IUPAC name of 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid (CID 157372863) is 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid.
What is the SMILES notation for 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid?
The canonical SMILES for 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid is C.C.CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(Cl)cccc32)c2ccccc21.OB(O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid?
The InChIKey is BJYWGLVEBASBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3.C28H21Cl.C27H20BN3O2.2CH4/c1-54(2)45-23-11-13-25-47(45)55(48-26-14-12-24-46(48)54)44-22-10-9-20-43(44)50-42(21-15-27-49(50)55)38-30-34-41(35-31-38)53-57-51(39-18-7-4-8-19-39)56-52(58-53)40-32-28-37(29-33-40)36-16-5-3-6-17-36;1-27(2)20-12-5-7-14-22(20)28(23-15-8-6-13-21(23)27)19-11-4-3-10-18(19)26-24(28)16-9-17-25(26)29;32-28(33)24-17-15-23(16-18-24)27-30-25(21-9-5-2-6-10-21)29-26(31-27)22-13-11-20(12-14-22)19-7-3-1-4-8-19;;/h3-35H,1-2H3;3-17H,1-2H3;1-18,32-33H;2*1H4.
What are the key properties of 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid?
4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid has a molecular weight of 1596.24 g/mol, XLogP of 26.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-chloro-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]boronic acid is sourced from PubChem (CID 157372863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).