2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane

C96H66BClN6O2S2 — CID 163923420

IUPAC2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c(-c4ccc5sc6cc7ccccc7cc6c5c4)cccc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2cccc3ccccc23)n1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)n2)cc1
InChIInChI=1S/C45H27N3S.C32H27BO2S.C19H12ClN3/c1-2-12-29(13-3-1)43-46-44(37-20-10-16-28-11-6-7-17-33(28)37)48-45(47-43)38-23-22-34(35-18-8-9-19-36(35)38)32-21-24-41-39(26-32)40-25-30-14-4-5-15-31(30)27-42(40)49-41;1-31(2)32(3,4)35-33(34-31)28-14-8-12-24-23(11-7-13-25(24)28)22-15-16-29-26(18-22)27-17-20-9-5-6-10-21(20)19-30(27)36-29;20-19-22-17(14-8-2-1-3-9-14)21-18(23-19)16-12-6-10-13-7-4-5-11-15(13)16/h1-27H;5-19H,1-4H3;1-12H
InChIKeyRCJVTZIGACVPPP-UHFFFAOYSA-N
MW1446.02 g/mol
LogP25.71
Rot. Bonds8

About 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane

2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane (PubChem CID 163923420) has the molecular formula C96H66BClN6O2S2 and a molecular weight of 1446.02 g/mol. Its IUPAC name is 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
PubChem CID163923420
Molecular FormulaC96H66BClN6O2S2
Molecular Weight1446.02 g/mol
Exact Mass1444.45
IUPAC Name2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c(-c4ccc5sc6cc7ccccc7cc6c5c4)cccc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2cccc3ccccc23)n1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)n2)cc1
InChIInChI=1S/C45H27N3S.C32H27BO2S.C19H12ClN3/c1-2-12-29(13-3-1)43-46-44(37-20-10-16-28-11-6-7-17-33(28)37)48-45(47-43)38-23-22-34(35-18-8-9-19-36(35)38)32-21-24-41-39(26-32)40-25-30-14-4-5-15-31(30)27-42(40)49-41;1-31(2)32(3,4)35-33(34-31)28-14-8-12-24-23(11-7-13-25(24)28)22-15-16-29-26(18-22)27-17-20-9-5-6-10-21(20)19-30(27)36-29;20-19-22-17(14-8-2-1-3-9-14)21-18(23-19)16-12-6-10-13-7-4-5-11-15(13)16/h1-27H;5-19H,1-4H3;1-12H
InChIKeyRCJVTZIGACVPPP-UHFFFAOYSA-N
XLogP25.71
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001446.02
LogP ≤ 525.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394
2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157338623
2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 174024344
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
2-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine
CID 170691075
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 118688280
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 140901959
2-[4-[8-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 171596917
2-chloro-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177076801
2-chloro-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 135379549

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane (CID 163923420) is 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c(-c4ccc5sc6cc7ccccc7cc6c5c4)cccc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2cccc3ccccc23)n1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is RCJVTZIGACVPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S.C32H27BO2S.C19H12ClN3/c1-2-12-29(13-3-1)43-46-44(37-20-10-16-28-11-6-7-17-33(28)37)48-45(47-43)38-23-22-34(35-18-8-9-19-36(35)38)32-21-24-41-39(26-32)40-25-30-14-4-5-15-31(30)27-42(40)49-41;1-31(2)32(3,4)35-33(34-31)28-14-8-12-24-23(11-7-13-25(24)28)22-15-16-29-26(18-22)27-17-20-9-5-6-10-21(20)19-30(27)36-29;20-19-22-17(14-8-2-1-3-9-14)21-18(23-19)16-12-6-10-13-7-4-5-11-15(13)16/h1-27H;5-19H,1-4H3;1-12H.
What are the key properties of 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 1446.02 g/mol, XLogP of 25.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163923420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).