2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole

C76H48N4S — CID 152801477

IUPAC2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole
SMILESc1ccc(-c2ccc3c(c2)c2c4cc(-c5ccccc5)ccc4n(-c4ccc5sc6ccc(-n7c8ccc(-c9ccccc9)cc8c8c9cc(-c%10ccccc%10)ccc9n(-c9ccccc9)c87)cc6c5c4)c2n3-c2ccccc2)cc1
InChIInChI=1S/C76H48N4S/c1-7-19-49(20-8-1)53-31-37-67-63(43-53)73-65-45-55(51-23-11-3-12-24-51)33-39-69(65)79(75(73)77(67)57-27-15-5-16-28-57)59-35-41-71-61(47-59)62-48-60(36-42-72(62)81-71)80-70-40-34-56(52-25-13-4-14-26-52)46-66(70)74-64-44-54(50-21-9-2-10-22-50)32-38-68(64)78(76(74)80)58-29-17-6-18-30-58/h1-48H
InChIKeySNQMQMZYVGFJRV-UHFFFAOYSA-N
MW1049.32 g/mol
LogP20.80
Rot. Bonds8

About 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole

2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole (PubChem CID 152801477) has the molecular formula C76H48N4S and a molecular weight of 1049.32 g/mol. Its IUPAC name is 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole.

Molecular Properties

Compound Name2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole
PubChem CID152801477
Molecular FormulaC76H48N4S
Molecular Weight1049.32 g/mol
Exact Mass1048.36
IUPAC Name2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole
SMILESc1ccc(-c2ccc3c(c2)c2c4cc(-c5ccccc5)ccc4n(-c4ccc5sc6ccc(-n7c8ccc(-c9ccccc9)cc8c8c9cc(-c%10ccccc%10)ccc9n(-c9ccccc9)c87)cc6c5c4)c2n3-c2ccccc2)cc1
InChIInChI=1S/C76H48N4S/c1-7-19-49(20-8-1)53-31-37-67-63(43-53)73-65-45-55(51-23-11-3-12-24-51)33-39-69(65)79(75(73)77(67)57-27-15-5-16-28-57)59-35-41-71-61(47-59)62-48-60(36-42-72(62)81-71)80-70-40-34-56(52-25-13-4-14-26-52)46-66(70)74-64-44-54(50-21-9-2-10-22-50)32-38-68(64)78(76(74)80)58-29-17-6-18-30-58/h1-48H
InChIKeySNQMQMZYVGFJRV-UHFFFAOYSA-N
XLogP20.80
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.32
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
CID 163822148
CID 163822148
5-(9-dibenzothiophen-2-yl-6-phenylcarbazol-4-yl)oxy-3,9-diphenylcarbazole
CID 71232555
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole
CID 89402541
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
CID 144644614
9-dibenzothiophen-2-yl-5-phenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170072885
3,6-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole
CID 170001752

Frequently Asked Questions

What is the IUPAC name of 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole?
The IUPAC name of 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole (CID 152801477) is 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole.
What is the SMILES notation for 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole?
The canonical SMILES for 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole is c1ccc(-c2ccc3c(c2)c2c4cc(-c5ccccc5)ccc4n(-c4ccc5sc6ccc(-n7c8ccc(-c9ccccc9)cc8c8c9cc(-c%10ccccc%10)ccc9n(-c9ccccc9)c87)cc6c5c4)c2n3-c2ccccc2)cc1.
What is the InChIKey of 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole?
The InChIKey is SNQMQMZYVGFJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N4S/c1-7-19-49(20-8-1)53-31-37-67-63(43-53)73-65-45-55(51-23-11-3-12-24-51)33-39-69(65)79(75(73)77(67)57-27-15-5-16-28-57)59-35-41-71-61(47-59)62-48-60(36-42-72(62)81-71)80-70-40-34-56(52-25-13-4-14-26-52)46-66(70)74-64-44-54(50-21-9-2-10-22-50)32-38-68(64)78(76(74)80)58-29-17-6-18-30-58/h1-48H.
What are the key properties of 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole?
2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole has a molecular weight of 1049.32 g/mol, XLogP of 20.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole is sourced from PubChem (CID 152801477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).