9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole

C79H48N2O2S2 — CID 118137138

IUPAC9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole
SMILESC=C1/C=C(n2c3ccccc3c3ccccc32)\C=C/COc2ccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccc(-c%10ccc%11sc%12ccc(-n%13c%14ccccc%14c%14ccccc%14%13)cc%12c%11c%10)cc9c8c7)c6)cc5c4c3)cc21
InChIInChI=1S/C79H48N2O2S2/c1-47-38-56(80-69-19-6-2-15-58(69)59-16-3-7-20-70(59)80)14-11-37-82-73-30-23-50(40-62(47)73)52-25-32-75-64(42-52)63-41-51(24-31-74(63)83-75)48-12-10-13-49(39-48)53-26-33-76-65(43-53)66-44-54(27-34-77(66)84-76)55-28-35-78-67(45-55)68-46-57(29-36-79(68)85-78)81-71-21-8-4-17-60(71)61-18-5-9-22-72(61)81/h2-36,38-46H,1,37H2/b14-11-,56-38+
InChIKeyQXIVBKGCLLVROT-XBQIRZMMSA-N
MW1121.40 g/mol
LogP22.70
Rot. Bonds6

About 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole

9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole (PubChem CID 118137138) has the molecular formula C79H48N2O2S2 and a molecular weight of 1121.40 g/mol. Its IUPAC name is 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole.

Molecular Properties

Compound Name9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole
PubChem CID118137138
Molecular FormulaC79H48N2O2S2
Molecular Weight1121.40 g/mol
Exact Mass1120.32
IUPAC Name9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole
SMILESC=C1/C=C(n2c3ccccc3c3ccccc32)\C=C/COc2ccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccc(-c%10ccc%11sc%12ccc(-n%13c%14ccccc%14c%14ccccc%14%13)cc%12c%11c%10)cc9c8c7)c6)cc5c4c3)cc21
InChIInChI=1S/C79H48N2O2S2/c1-47-38-56(80-69-19-6-2-15-58(69)59-16-3-7-20-70(59)80)14-11-37-82-73-30-23-50(40-62(47)73)52-25-32-75-64(42-52)63-41-51(24-31-74(63)83-75)48-12-10-13-49(39-48)53-26-33-76-65(43-53)66-44-54(27-34-77(66)84-76)55-28-35-78-67(45-55)68-46-57(29-36-79(68)85-78)81-71-21-8-4-17-60(71)61-18-5-9-22-72(61)81/h2-36,38-46H,1,37H2/b14-11-,56-38+
InChIKeyQXIVBKGCLLVROT-XBQIRZMMSA-N
XLogP22.70
TPSA32.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.40
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole?
The IUPAC name of 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole (CID 118137138) is 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole.
What is the SMILES notation for 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole?
The canonical SMILES for 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole is C=C1/C=C(n2c3ccccc3c3ccccc32)\C=C/COc2ccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccc(-c%10ccc%11sc%12ccc(-n%13c%14ccccc%14c%14ccccc%14%13)cc%12c%11c%10)cc9c8c7)c6)cc5c4c3)cc21.
What is the InChIKey of 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole?
The InChIKey is QXIVBKGCLLVROT-XBQIRZMMSA-N. The full InChI is InChI=1S/C79H48N2O2S2/c1-47-38-56(80-69-19-6-2-15-58(69)59-16-3-7-20-70(59)80)14-11-37-82-73-30-23-50(40-62(47)73)52-25-32-75-64(42-52)63-41-51(24-31-74(63)83-75)48-12-10-13-49(39-48)53-26-33-76-65(43-53)66-44-54(27-34-77(66)84-76)55-28-35-78-67(45-55)68-46-57(29-36-79(68)85-78)81-71-21-8-4-17-60(71)61-18-5-9-22-72(61)81/h2-36,38-46H,1,37H2/b14-11-,56-38+.
What are the key properties of 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole?
9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole has a molecular weight of 1121.40 g/mol, XLogP of 22.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3Z,5E)-9-[8-[3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzothiophen-2-yl]phenyl]dibenzofuran-2-yl]-7-methylidene-2H-1-benzoxonin-5-yl]carbazole is sourced from PubChem (CID 118137138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).