5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole

C77H44N8OS3 — CID 130369536

IUPAC5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole
SMILESCn1cnc2cc(-n3c4ccccc4c4cc5sc6c(-c7cccc8c9cc%10sc%11cc(Cn%12c(-n%13c%14ccccc%14c%14cc%15sc%16ccccc%16c%15cc%14%13)nc%13ccccc%13%12)ccc%11c%10cc9n(-c9ccc%10ocnc%10c9)c78)cccc6c5cc43)ccc21
InChIInChI=1S/C77H44N8OS3/c1-81-40-78-60-31-43(25-28-64(60)81)83-62-20-6-2-12-45(62)53-37-74-58(35-66(53)83)52-18-11-17-51(76(52)89-74)49-15-10-16-50-55-38-73-57(33-67(55)84(75(49)50)44-26-29-69-61(32-44)79-41-86-69)48-27-24-42(30-71(48)88-73)39-82-65-22-8-5-19-59(65)80-77(82)85-63-21-7-3-13-46(63)54-36-72-56(34-68(54)85)47-14-4-9-23-70(47)87-72/h2-38,40-41H,39H2,1H3
InChIKeyNBDPEKDETHTIRJ-UHFFFAOYSA-N
MW1193.45 g/mol
LogP21.17
Rot. Bonds6

About 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole

5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole (PubChem CID 130369536) has the molecular formula C77H44N8OS3 and a molecular weight of 1193.45 g/mol. Its IUPAC name is 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole
PubChem CID130369536
Molecular FormulaC77H44N8OS3
Molecular Weight1193.45 g/mol
Exact Mass1192.28
IUPAC Name5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole
SMILESCn1cnc2cc(-n3c4ccccc4c4cc5sc6c(-c7cccc8c9cc%10sc%11cc(Cn%12c(-n%13c%14ccccc%14c%14cc%15sc%16ccccc%16c%15cc%14%13)nc%13ccccc%13%12)ccc%11c%10cc9n(-c9ccc%10ocnc%10c9)c78)cccc6c5cc43)ccc21
InChIInChI=1S/C77H44N8OS3/c1-81-40-78-60-31-43(25-28-64(60)81)83-62-20-6-2-12-45(62)53-37-74-58(35-66(53)83)52-18-11-17-51(76(52)89-74)49-15-10-16-50-55-38-73-57(33-67(55)84(75(49)50)44-26-29-69-61(32-44)79-41-86-69)48-27-24-42(30-71(48)88-73)39-82-65-22-8-5-19-59(65)80-77(82)85-63-21-7-3-13-46(63)54-36-72-56(34-68(54)85)47-14-4-9-23-70(47)87-72/h2-38,40-41H,39H2,1H3
InChIKeyNBDPEKDETHTIRJ-UHFFFAOYSA-N
XLogP21.17
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.45
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole?
The IUPAC name of 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole (CID 130369536) is 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole is Cn1cnc2cc(-n3c4ccccc4c4cc5sc6c(-c7cccc8c9cc%10sc%11cc(Cn%12c(-n%13c%14ccccc%14c%14cc%15sc%16ccccc%16c%15cc%14%13)nc%13ccccc%13%12)ccc%11c%10cc9n(-c9ccc%10ocnc%10c9)c78)cccc6c5cc43)ccc21.
What is the InChIKey of 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole?
The InChIKey is NBDPEKDETHTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H44N8OS3/c1-81-40-78-60-31-43(25-28-64(60)81)83-62-20-6-2-12-45(62)53-37-74-58(35-66(53)83)52-18-11-17-51(76(52)89-74)49-15-10-16-50-55-38-73-57(33-67(55)84(75(49)50)44-26-29-69-61(32-44)79-41-86-69)48-27-24-42(30-71(48)88-73)39-82-65-22-8-5-19-59(65)80-77(82)85-63-21-7-3-13-46(63)54-36-72-56(34-68(54)85)47-14-4-9-23-70(47)87-72/h2-38,40-41H,39H2,1H3.
What are the key properties of 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole?
5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole has a molecular weight of 1193.45 g/mol, XLogP of 21.17, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-([1]benzothiolo[3,2-b]carbazol-11-yl)benzimidazol-1-yl]methyl]-10-[11-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[3,2-b]carbazol-4-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).