2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane

C120H78BClN6O4S2 — CID 159958500

IUPAC2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3cc4ccccc4c4c3sc3ccccc34)cc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2cccc3oc4ccc(-c5ccc6ccc7ccccc7c6c5)cc4c23)n1.c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4sc4ccccc45)cc3)nc(-c3cccc4oc5ccc(-c6ccc7ccc8ccccc8c7c6)cc5c34)n2)cc1
InChIInChI=1S/C57H33N3OS.C35H20ClN3O.C28H25BO2S/c1-2-12-37(13-3-1)55-58-56(38-26-23-36(24-27-38)47-33-41-14-5-7-16-43(41)53-44-17-8-9-20-51(44)62-54(47)53)60-57(59-55)45-18-10-19-50-52(45)48-32-40(29-30-49(48)61-50)39-28-25-35-22-21-34-11-4-6-15-42(34)46(35)31-39;36-35-38-33(23-8-2-1-3-9-23)37-34(39-35)27-11-6-12-31-32(27)29-20-25(17-18-30(29)40-31)24-16-15-22-14-13-21-7-4-5-10-26(21)28(22)19-24;1-27(2)28(3,4)31-29(30-27)20-15-13-18(14-16-20)23-17-19-9-5-6-10-21(19)25-22-11-7-8-12-24(22)32-26(23)25/h1-33H;1-20H;5-17H,1-4H3
InChIKeyODADCWCZXBKFSK-UHFFFAOYSA-N
MW1778.38 g/mol
LogP32.84
Rot. Bonds10

About 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane

2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 159958500) has the molecular formula C120H78BClN6O4S2 and a molecular weight of 1778.38 g/mol. Its IUPAC name is 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane
PubChem CID159958500
Molecular FormulaC120H78BClN6O4S2
Molecular Weight1778.38 g/mol
Exact Mass1776.53
IUPAC Name2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3cc4ccccc4c4c3sc3ccccc34)cc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2cccc3oc4ccc(-c5ccc6ccc7ccccc7c6c5)cc4c23)n1.c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4sc4ccccc45)cc3)nc(-c3cccc4oc5ccc(-c6ccc7ccc8ccccc8c7c6)cc5c34)n2)cc1
InChIInChI=1S/C57H33N3OS.C35H20ClN3O.C28H25BO2S/c1-2-12-37(13-3-1)55-58-56(38-26-23-36(24-27-38)47-33-41-14-5-7-16-43(41)53-44-17-8-9-20-51(44)62-54(47)53)60-57(59-55)45-18-10-19-50-52(45)48-32-40(29-30-49(48)61-50)39-28-25-35-22-21-34-11-4-6-15-42(34)46(35)31-39;36-35-38-33(23-8-2-1-3-9-23)37-34(39-35)27-11-6-12-31-32(27)29-20-25(17-18-30(29)40-31)24-16-15-22-14-13-21-7-4-5-10-26(21)28(22)19-24;1-27(2)28(3,4)31-29(30-27)20-15-13-18(14-16-20)23-17-19-9-5-6-10-21(19)25-22-11-7-8-12-24(22)32-26(23)25/h1-33H;1-20H;5-17H,1-4H3
InChIKeyODADCWCZXBKFSK-UHFFFAOYSA-N
XLogP32.84
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.38
LogP ≤ 532.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166742638
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzofuran-1-yl-4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine;2-(2-dibenzothiophen-4-ylphenyl)-4-naphthalen-1-yl-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazine;2-(2-dibenzothiophen-4-ylphenyl)-4-naphthalen-2-yl-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazine;2-(2-dibenzothiophen-4-ylphenyl)-4-(9-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-(2-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 158284946
2-(4-dibenzothiophen-4-ylphenyl)-4-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 139549050
2-[4-(8-phenanthren-3-yldibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946132
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198900
2-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(6-naphthalen-1-yldibenzofuran-1-yl)-6-triphenylen-2-yl-1,3,5-triazine;2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9-phenyldibenzofuran-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-4-(9-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-naphthalen-2-yl-4-[3-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 158452103
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742412
2-chloro-4-phenyl-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 148797499
CID 167609478
CID 167609478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane (CID 159958500) is 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3cc4ccccc4c4c3sc3ccccc34)cc2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2cccc3oc4ccc(-c5ccc6ccc7ccccc7c6c5)cc4c23)n1.c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4sc4ccccc45)cc3)nc(-c3cccc4oc5ccc(-c6ccc7ccc8ccccc8c7c6)cc5c34)n2)cc1.
What is the InChIKey of 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is ODADCWCZXBKFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3OS.C35H20ClN3O.C28H25BO2S/c1-2-12-37(13-3-1)55-58-56(38-26-23-36(24-27-38)47-33-41-14-5-7-16-43(41)53-44-17-8-9-20-51(44)62-54(47)53)60-57(59-55)45-18-10-19-50-52(45)48-32-40(29-30-49(48)61-50)39-28-25-35-22-21-34-11-4-6-15-42(34)46(35)31-39;36-35-38-33(23-8-2-1-3-9-23)37-34(39-35)27-11-6-12-31-32(27)29-20-25(17-18-30(29)40-31)24-16-15-22-14-13-21-7-4-5-10-26(21)28(22)19-24;1-27(2)28(3,4)31-29(30-27)20-15-13-18(14-16-20)23-17-19-9-5-6-10-21(19)25-22-11-7-8-12-24(22)32-26(23)25/h1-33H;1-20H;5-17H,1-4H3.
What are the key properties of 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane?
2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 1778.38 g/mol, XLogP of 32.84, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-4-(8-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159958500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).