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

C119H88BBrN6O2 — CID 157275051

IUPAC4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane
SMILESC.CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(Br)cccc32)c2ccccc21.OB(O)c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc12
InChIInChI=1S/C59H41N3.C31H22BN3O2.C28H21Br.CH4/c1-58(2)49-27-13-15-29-51(49)59(52-30-16-14-28-50(52)58)48-26-12-11-24-47(48)54-46(25-17-31-53(54)59)45-37-36-42(43-22-9-10-23-44(43)45)38-32-34-41(35-33-38)57-61-55(39-18-5-3-6-19-39)60-56(62-57)40-20-7-4-8-21-40;36-32(37)28-20-19-25(26-13-7-8-14-27(26)28)21-15-17-24(18-16-21)31-34-29(22-9-3-1-4-10-22)33-30(35-31)23-11-5-2-6-12-23;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;/h3-37H,1-2H3;1-20,36-37H;3-17H,1-2H3;1H4
InChIKeyAYZNZUBIABCRJE-UHFFFAOYSA-N
MW1724.77 g/mol
LogP27.82
Rot. Bonds10

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

4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane (PubChem CID 157275051) has the molecular formula C119H88BBrN6O2 and a molecular weight of 1724.77 g/mol. Its IUPAC name is 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane.

Molecular Properties

Compound Name4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane
PubChem CID157275051
Molecular FormulaC119H88BBrN6O2
Molecular Weight1724.77 g/mol
Exact Mass1722.62
IUPAC Name4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane
SMILESC.CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(Br)cccc32)c2ccccc21.OB(O)c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc12
InChIInChI=1S/C59H41N3.C31H22BN3O2.C28H21Br.CH4/c1-58(2)49-27-13-15-29-51(49)59(52-30-16-14-28-50(52)58)48-26-12-11-24-47(48)54-46(25-17-31-53(54)59)45-37-36-42(43-22-9-10-23-44(43)45)38-32-34-41(35-33-38)57-61-55(39-18-5-3-6-19-39)60-56(62-57)40-20-7-4-8-21-40;36-32(37)28-20-19-25(26-13-7-8-14-27(26)28)21-15-17-24(18-16-21)31-34-29(22-9-3-1-4-10-22)33-30(35-31)23-11-5-2-6-12-23;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;/h3-37H,1-2H3;1-20,36-37H;3-17H,1-2H3;1H4
InChIKeyAYZNZUBIABCRJE-UHFFFAOYSA-N
XLogP27.82
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001724.77
LogP ≤ 527.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane 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
(7-Borono-9,9-difluorofluoren-2-yl)boronic acid;2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157508253
2-Bromo-9,9-difluorofluorene;2-[4-(9,9-difluorofluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 161209487
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
2,4-Bis(4-phenylphenyl)-6-(5,5,15,15-tetramethyl-8-heptacyclo[14.12.0.02,14.04,12.06,11.019,28.021,26]octacosa-1(16),2(14),3,6(11),7,9,12,17,19,21,23,25,27-tridecaenyl)-1,3,5-triazine
CID 57913624
2,4-Bis(4-phenylphenyl)-6-(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)-1,3,5-triazine
CID 57913637
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
2,4-Diphenyl-6-(12,12,15,15-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaenyl)-1,3,5-triazine
CID 57913668
2-(22,22-Dimethyl-12,12-diphenyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16,18,20,23-undecaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 57913790
2-(22,22-Dimethyl-12,12-diphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 57913807
2,4-Bis(4-phenylphenyl)-6-(12,12,15,15-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaenyl)-1,3,5-triazine
CID 57913876
2,4-Diphenyl-6-(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)-1,3,5-triazine
CID 57913921

Frequently Asked Questions

What is the IUPAC name of 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane?
The IUPAC name of 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane (CID 157275051) is 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane.
What is the SMILES notation for 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane?
The canonical SMILES for 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane is C.CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(Br)cccc32)c2ccccc21.OB(O)c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc12.
What is the InChIKey of 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane?
The InChIKey is AYZNZUBIABCRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N3.C31H22BN3O2.C28H21Br.CH4/c1-58(2)49-27-13-15-29-51(49)59(52-30-16-14-28-50(52)58)48-26-12-11-24-47(48)54-46(25-17-31-53(54)59)45-37-36-42(43-22-9-10-23-44(43)45)38-32-34-41(35-33-38)57-61-55(39-18-5-3-6-19-39)60-56(62-57)40-20-7-4-8-21-40;36-32(37)28-20-19-25(26-13-7-8-14-27(26)28)21-15-17-24(18-16-21)31-34-29(22-9-3-1-4-10-22)33-30(35-31)23-11-5-2-6-12-23;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;/h3-37H,1-2H3;1-20,36-37H;3-17H,1-2H3;1H4.
What are the key properties of 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane?
4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane has a molecular weight of 1724.77 g/mol, XLogP of 27.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]boronic acid;methane is sourced from PubChem (CID 157275051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).