3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole

C76H45N5OS — CID 118503310

IUPAC3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8ccc%10c%11ccccc%11oc%10c8n9-c8ccccc8)cc7c6c5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1
InChIInChI=1S/C76H45N5OS/c1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-68-36-30-49(40-59(68)61-44-69-60(43-70(61)81)54-25-13-15-27-66(54)79(69)52-21-9-3-10-22-52)51-32-38-73-63(42-51)62-41-50(31-37-72(62)83-73)48-29-35-67-58(39-48)56-33-34-57-55-26-14-16-28-71(55)82-75(57)74(56)80(67)53-23-11-4-12-24-53/h1-45H
InChIKeyYLVUIQIIYBQEFI-UHFFFAOYSA-N
MW1076.30 g/mol
LogP20.70
Rot. Bonds7

About 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole

3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole (PubChem CID 118503310) has the molecular formula C76H45N5OS and a molecular weight of 1076.30 g/mol. Its IUPAC name is 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
PubChem CID118503310
Molecular FormulaC76H45N5OS
Molecular Weight1076.30 g/mol
Exact Mass1075.33
IUPAC Name3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8ccc%10c%11ccccc%11oc%10c8n9-c8ccccc8)cc7c6c5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1
InChIInChI=1S/C76H45N5OS/c1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-68-36-30-49(40-59(68)61-44-69-60(43-70(61)81)54-25-13-15-27-66(54)79(69)52-21-9-3-10-22-52)51-32-38-73-63(42-51)62-41-50(31-37-72(62)83-73)48-29-35-67-58(39-48)56-33-34-57-55-26-14-16-28-71(55)82-75(57)74(56)80(67)53-23-11-4-12-24-53/h1-45H
InChIKeyYLVUIQIIYBQEFI-UHFFFAOYSA-N
XLogP20.70
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.30
LogP ≤ 520.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole (CID 118503310) is 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8ccc%10c%11ccccc%11oc%10c8n9-c8ccccc8)cc7c6c5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?
The InChIKey is YLVUIQIIYBQEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H45N5OS/c1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-68-36-30-49(40-59(68)61-44-69-60(43-70(61)81)54-25-13-15-27-66(54)79(69)52-21-9-3-10-22-52)51-32-38-73-63(42-51)62-41-50(31-37-72(62)83-73)48-29-35-67-58(39-48)56-33-34-57-55-26-14-16-28-71(55)82-75(57)74(56)80(67)53-23-11-4-12-24-53/h1-45H.
What are the key properties of 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?
3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole has a molecular weight of 1076.30 g/mol, XLogP of 20.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 118503310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).