3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole

C60H36N2S2 — CID 71004990

IUPAC3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole
SMILESc1cc(-c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
InChIInChI=1S/C60H36N2S2/c1-5-25-53-45(17-1)51-35-39(43-21-11-23-49-47-19-3-7-27-57(47)63-59(43)49)29-31-55(51)61(53)41-15-9-13-37(33-41)38-14-10-16-42(34-38)62-54-26-6-2-18-46(54)52-36-40(30-32-56(52)62)44-22-12-24-50-48-20-4-8-28-58(48)64-60(44)50/h1-36H
InChIKeyPXPWYJFRBSSACD-UHFFFAOYSA-N
MW849.10 g/mol
LogP17.62
Rot. Bonds5

About 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole

3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole (PubChem CID 71004990) has the molecular formula C60H36N2S2 and a molecular weight of 849.10 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole
PubChem CID71004990
Molecular FormulaC60H36N2S2
Molecular Weight849.10 g/mol
Exact Mass848.23
IUPAC Name3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole
SMILESc1cc(-c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
InChIInChI=1S/C60H36N2S2/c1-5-25-53-45(17-1)51-35-39(43-21-11-23-49-47-19-3-7-27-57(47)63-59(43)49)29-31-55(51)61(53)41-15-9-13-37(33-41)38-14-10-16-42(34-38)62-54-26-6-2-18-46(54)52-36-40(30-32-56(52)62)44-22-12-24-50-48-20-4-8-28-58(48)64-60(44)50/h1-36H
InChIKeyPXPWYJFRBSSACD-UHFFFAOYSA-N
XLogP17.62
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.10
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole (CID 71004990) is 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole is c1cc(-c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)c2)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole?
The InChIKey is PXPWYJFRBSSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2S2/c1-5-25-53-45(17-1)51-35-39(43-21-11-23-49-47-19-3-7-27-57(47)63-59(43)49)29-31-55(51)61(53)41-15-9-13-37(33-41)38-14-10-16-42(34-38)62-54-26-6-2-18-46(54)52-36-40(30-32-56(52)62)44-22-12-24-50-48-20-4-8-28-58(48)64-60(44)50/h1-36H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole?
3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole has a molecular weight of 849.10 g/mol, XLogP of 17.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-[3-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 71004990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).