11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole

C59H34N4OS — CID 164847734

IUPAC11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc(-n4c5cc(-c6cccc7ccccc67)ccc5c5ccc6ccccc6c54)c4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C59H34N4OS/c1-2-15-37(16-3-1)57-60-58(39-27-29-45-44-20-9-11-24-52(44)65-53(45)34-39)62-59(61-57)48-31-32-49(56-54(48)47-21-8-10-23-51(47)64-56)63-50-33-38(41-22-12-17-35-13-4-6-18-40(35)41)26-28-43(50)46-30-25-36-14-5-7-19-42(36)55(46)63/h1-34H
InChIKeyQLDUNIYPTWJXKQ-UHFFFAOYSA-N
MW847.02 g/mol
LogP16.21
Rot. Bonds5

About 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole

11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole (PubChem CID 164847734) has the molecular formula C59H34N4OS and a molecular weight of 847.02 g/mol. Its IUPAC name is 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole.

Molecular Properties

Compound Name11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole
PubChem CID164847734
Molecular FormulaC59H34N4OS
Molecular Weight847.02 g/mol
Exact Mass846.25
IUPAC Name11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc(-n4c5cc(-c6cccc7ccccc67)ccc5c5ccc6ccccc6c54)c4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C59H34N4OS/c1-2-15-37(16-3-1)57-60-58(39-27-29-45-44-20-9-11-24-52(44)65-53(45)34-39)62-59(61-57)48-31-32-49(56-54(48)47-21-8-10-23-51(47)64-56)63-50-33-38(41-22-12-17-35-13-4-6-18-40(35)41)26-28-43(50)46-30-25-36-14-5-7-19-42(36)55(46)63/h1-34H
InChIKeyQLDUNIYPTWJXKQ-UHFFFAOYSA-N
XLogP16.21
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 164715133
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 163956699
2,4-di(dibenzothiophen-3-yl)-6-[8-(4-dibenzothiophen-3-yldibenzofuran-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 165166709
2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine
CID 166845145
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
9-[1-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 167032741
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164715102
12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163644582
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
9-[4-(7-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166952562
2-dibenzothiophen-2-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155159974

Frequently Asked Questions

What is the IUPAC name of 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole?
The IUPAC name of 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole (CID 164847734) is 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole.
What is the SMILES notation for 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole?
The canonical SMILES for 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc(-n4c5cc(-c6cccc7ccccc67)ccc5c5ccc6ccccc6c54)c4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole?
The InChIKey is QLDUNIYPTWJXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4OS/c1-2-15-37(16-3-1)57-60-58(39-27-29-45-44-20-9-11-24-52(44)65-53(45)34-39)62-59(61-57)48-31-32-49(56-54(48)47-21-8-10-23-51(47)64-56)63-50-33-38(41-22-12-17-35-13-4-6-18-40(35)41)26-28-43(50)46-30-25-36-14-5-7-19-42(36)55(46)63/h1-34H.
What are the key properties of 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole?
11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole has a molecular weight of 847.02 g/mol, XLogP of 16.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole is sourced from PubChem (CID 164847734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).