9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole

C62H40N2S2 — CID 71232580

IUPAC9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5C)ccc3n4-c3ccc4sc5ccccc5c4c3)ccc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C62H40N2S2/c1-37-11-3-5-13-45(37)41-21-27-57-51(33-41)49-31-39(19-25-55(49)63(57)43-23-29-61-53(35-43)47-15-7-9-17-59(47)65-61)40-20-26-56-50(32-40)52-34-42(46-14-6-4-12-38(46)2)22-28-58(52)64(56)44-24-30-62-54(36-44)48-16-8-10-18-60(48)66-62/h3-36H,1-2H3
InChIKeyLCFKVNQCMHNHPA-UHFFFAOYSA-N
MW877.15 g/mol
LogP18.23
Rot. Bonds5

About 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole

9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole (PubChem CID 71232580) has the molecular formula C62H40N2S2 and a molecular weight of 877.15 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole
PubChem CID71232580
Molecular FormulaC62H40N2S2
Molecular Weight877.15 g/mol
Exact Mass876.26
IUPAC Name9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5C)ccc3n4-c3ccc4sc5ccccc5c4c3)ccc1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C62H40N2S2/c1-37-11-3-5-13-45(37)41-21-27-57-51(33-41)49-31-39(19-25-55(49)63(57)43-23-29-61-53(35-43)47-15-7-9-17-59(47)65-61)40-20-26-56-50(32-40)52-34-42(46-14-6-4-12-38(46)2)22-28-58(52)64(56)44-24-30-62-54(36-44)48-16-8-10-18-60(48)66-62/h3-36H,1-2H3
InChIKeyLCFKVNQCMHNHPA-UHFFFAOYSA-N
XLogP18.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole?
The IUPAC name of 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole (CID 71232580) is 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole.
What is the SMILES notation for 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole?
The canonical SMILES for 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole is Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5C)ccc3n4-c3ccc4sc5ccccc5c4c3)ccc1n2-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole?
The InChIKey is LCFKVNQCMHNHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S2/c1-37-11-3-5-13-45(37)41-21-27-57-51(33-41)49-31-39(19-25-55(49)63(57)43-23-29-61-53(35-43)47-15-7-9-17-59(47)65-61)40-20-26-56-50(32-40)52-34-42(46-14-6-4-12-38(46)2)22-28-58(52)64(56)44-24-30-62-54(36-44)48-16-8-10-18-60(48)66-62/h3-36H,1-2H3.
What are the key properties of 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole?
9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole has a molecular weight of 877.15 g/mol, XLogP of 18.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole is sourced from PubChem (CID 71232580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).