5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole

C78H42N4O2S2 — CID 138661167

IUPAC5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc2c(-c3ccc(-n4c5ccccc5c5c6oc7cccc(-c8ccc9c%10ccc%11c%12ccccc%12oc%11c%10n(-c%10ccc(-c%11c%12ccccc%12nc%12c%11sc%11ccccc%11%12)cc%10)c9c8)c7c6ccc54)cc3)c3sc4ccccc4c3nc2c1
InChIInChI=1S/C78H42N4O2S2/c1-7-21-59-53(15-1)68(77-72(79-59)56-18-5-11-26-66(56)85-77)43-28-33-46(34-29-43)81-61-23-9-3-17-55(61)71-62(81)41-40-58-70-48(20-13-25-65(70)84-75(58)71)45-32-37-49-51-38-39-52-50-14-4-10-24-64(50)83-76(52)74(51)82(63(49)42-45)47-35-30-44(31-36-47)69-54-16-2-8-22-60(54)80-73-57-19-6-12-27-67(57)86-78(69)73/h1-42H
InChIKeyAGBDSPNEGJEUPJ-UHFFFAOYSA-N
MW1131.35 g/mol
LogP22.51
Rot. Bonds5

About 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole

5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 138661167) has the molecular formula C78H42N4O2S2 and a molecular weight of 1131.35 g/mol. Its IUPAC name is 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID138661167
Molecular FormulaC78H42N4O2S2
Molecular Weight1131.35 g/mol
Exact Mass1130.27
IUPAC Name5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc2c(-c3ccc(-n4c5ccccc5c5c6oc7cccc(-c8ccc9c%10ccc%11c%12ccccc%12oc%11c%10n(-c%10ccc(-c%11c%12ccccc%12nc%12c%11sc%11ccccc%11%12)cc%10)c9c8)c7c6ccc54)cc3)c3sc4ccccc4c3nc2c1
InChIInChI=1S/C78H42N4O2S2/c1-7-21-59-53(15-1)68(77-72(79-59)56-18-5-11-26-66(56)85-77)43-28-33-46(34-29-43)81-61-23-9-3-17-55(61)71-62(81)41-40-58-70-48(20-13-25-65(70)84-75(58)71)45-32-37-49-51-38-39-52-50-14-4-10-24-64(50)83-76(52)74(51)82(63(49)42-45)47-35-30-44(31-36-47)69-54-16-2-8-22-60(54)80-73-57-19-6-12-27-67(57)86-78(69)73/h1-42H
InChIKeyAGBDSPNEGJEUPJ-UHFFFAOYSA-N
XLogP22.51
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.35
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 138661167) is 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole is c1ccc2c(-c3ccc(-n4c5ccccc5c5c6oc7cccc(-c8ccc9c%10ccc%11c%12ccccc%12oc%11c%10n(-c%10ccc(-c%11c%12ccccc%12nc%12c%11sc%11ccccc%11%12)cc%10)c9c8)c7c6ccc54)cc3)c3sc4ccccc4c3nc2c1.
What is the InChIKey of 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is AGBDSPNEGJEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N4O2S2/c1-7-21-59-53(15-1)68(77-72(79-59)56-18-5-11-26-66(56)85-77)43-28-33-46(34-29-43)81-61-23-9-3-17-55(61)71-62(81)41-40-58-70-48(20-13-25-65(70)84-75(58)71)45-32-37-49-51-38-39-52-50-14-4-10-24-64(50)83-76(52)74(51)82(63(49)42-45)47-35-30-44(31-36-47)69-54-16-2-8-22-60(54)80-73-57-19-6-12-27-67(57)86-78(69)73/h1-42H.
What are the key properties of 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole?
5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1131.35 g/mol, XLogP of 22.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-8-[12-[4-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 138661167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).