(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole

C90H58BClN8O2S2 — CID 157123654

IUPAC(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
SMILESClc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc2c1sc1ccccc12.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C45H28N4S.C24H16BNO2S.C21H14ClN3/c1-3-14-29(15-4-1)31-18-13-19-32(26-31)44-46-43(30-16-5-2-6-17-30)47-45(48-44)38-28-33(27-37-36-22-9-12-25-41(36)50-42(37)38)49-39-23-10-7-20-34(39)35-21-8-11-24-40(35)49;27-25(28)20-14-15(13-19-18-9-3-6-12-23(18)29-24(19)20)26-21-10-4-1-7-16(21)17-8-2-5-11-22(17)26;22-21-24-19(16-10-5-2-6-11-16)23-20(25-21)18-13-7-12-17(14-18)15-8-3-1-4-9-15/h1-28H;1-14,27-28H;1-14H
InChIKeyAIGNEJSCKNEXQV-UHFFFAOYSA-N
MW1393.91 g/mol
LogP22.36
Rot. Bonds10

About (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole

(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole (PubChem CID 157123654) has the molecular formula C90H58BClN8O2S2 and a molecular weight of 1393.91 g/mol. Its IUPAC name is (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
PubChem CID157123654
Molecular FormulaC90H58BClN8O2S2
Molecular Weight1393.91 g/mol
Exact Mass1392.39
IUPAC Name(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
SMILESClc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc2c1sc1ccccc12.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C45H28N4S.C24H16BNO2S.C21H14ClN3/c1-3-14-29(15-4-1)31-18-13-19-32(26-31)44-46-43(30-16-5-2-6-17-30)47-45(48-44)38-28-33(27-37-36-22-9-12-25-41(36)50-42(37)38)49-39-23-10-7-20-34(39)35-21-8-11-24-40(35)49;27-25(28)20-14-15(13-19-18-9-3-6-12-23(18)29-24(19)20)26-21-10-4-1-7-16(21)17-8-2-5-11-22(17)26;22-21-24-19(16-10-5-2-6-11-16)23-20(25-21)18-13-7-12-17(14-18)15-8-3-1-4-9-15/h1-28H;1-14,27-28H;1-14H
InChIKeyAIGNEJSCKNEXQV-UHFFFAOYSA-N
XLogP22.36
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.91
LogP ≤ 522.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]carbazole;9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]carbazole;9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]carbazole
CID 157328145
9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 160903722
9-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]carbazole
CID 170228490
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 130265782
9-[6-carbazol-9-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 156548784
6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine
CID 163786053
[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]boronic acid;4-[4-[2,6-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159761885
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid
CID 140799194
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
CID 121289872
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-naphthalen-1-ylcarbazole
CID 130265385
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 129225740
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole
CID 147015427

Frequently Asked Questions

What is the IUPAC name of (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?
The IUPAC name of (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole (CID 157123654) is (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?
The canonical SMILES for (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole is Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1cc(-n2c3ccccc3c3ccccc32)cc2c1sc1ccccc12.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?
The InChIKey is AIGNEJSCKNEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S.C24H16BNO2S.C21H14ClN3/c1-3-14-29(15-4-1)31-18-13-19-32(26-31)44-46-43(30-16-5-2-6-17-30)47-45(48-44)38-28-33(27-37-36-22-9-12-25-41(36)50-42(37)38)49-39-23-10-7-20-34(39)35-21-8-11-24-40(35)49;27-25(28)20-14-15(13-19-18-9-3-6-12-23(18)29-24(19)20)26-21-10-4-1-7-16(21)17-8-2-5-11-22(17)26;22-21-24-19(16-10-5-2-6-11-16)23-20(25-21)18-13-7-12-17(14-18)15-8-3-1-4-9-15/h1-28H;1-14,27-28H;1-14H.
What are the key properties of (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole has a molecular weight of 1393.91 g/mol, XLogP of 22.36, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 157123654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).