4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C76H38N8O2S2 — CID 139484205

IUPAC4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc2c(c1)oc1cc(-c3ncc4c5ccccc5c5cnc(-c6ccc7c(c6)oc6c(-c8cccc9c8sc8cc(-c%10ncc%11c%12ccccc%12c%12cnc(-c%13ccc%14c(c%13)sc%13ccccc%13%14)nc%12c%11n%10)ccc89)cccc67)nc5c4n3)ccc12
InChIInChI=1S/C76H38N8O2S2/c1-2-12-44-43(11-1)57-35-77-73(39-23-27-48-47-15-5-7-21-61(47)85-62(48)31-39)81-67(57)68-58(44)36-78-74(82-68)40-24-28-49-53-17-9-18-54(71(53)86-63(49)32-40)56-20-10-19-55-52-30-26-42(34-66(52)88-72(55)56)76-80-38-60-46-14-4-3-13-45(46)59-37-79-75(83-69(59)70(60)84-76)41-25-29-51-50-16-6-8-22-64(50)87-65(51)33-41/h1-38H
InChIKeyBHRYVVRVGVDCKZ-UHFFFAOYSA-N
MW1159.33 g/mol
LogP20.64
Rot. Bonds5

About 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 139484205) has the molecular formula C76H38N8O2S2 and a molecular weight of 1159.33 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID139484205
Molecular FormulaC76H38N8O2S2
Molecular Weight1159.33 g/mol
Exact Mass1158.26
IUPAC Name4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc2c(c1)oc1cc(-c3ncc4c5ccccc5c5cnc(-c6ccc7c(c6)oc6c(-c8cccc9c8sc8cc(-c%10ncc%11c%12ccccc%12c%12cnc(-c%13ccc%14c(c%13)sc%13ccccc%13%14)nc%12c%11n%10)ccc89)cccc67)nc5c4n3)ccc12
InChIInChI=1S/C76H38N8O2S2/c1-2-12-44-43(11-1)57-35-77-73(39-23-27-48-47-15-5-7-21-61(47)85-62(48)31-39)81-67(57)68-58(44)36-78-74(82-68)40-24-28-49-53-17-9-18-54(71(53)86-63(49)32-40)56-20-10-19-55-52-30-26-42(34-66(52)88-72(55)56)76-80-38-60-46-14-4-3-13-45(46)59-37-79-75(83-69(59)70(60)84-76)41-25-29-51-50-16-6-8-22-64(50)87-65(51)33-41/h1-38H
InChIKeyBHRYVVRVGVDCKZ-UHFFFAOYSA-N
XLogP20.64
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.33
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 139484205) is 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc2c(c1)oc1cc(-c3ncc4c5ccccc5c5cnc(-c6ccc7c(c6)oc6c(-c8cccc9c8sc8cc(-c%10ncc%11c%12ccccc%12c%12cnc(-c%13ccc%14c(c%13)sc%13ccccc%13%14)nc%12c%11n%10)ccc89)cccc67)nc5c4n3)ccc12.
What is the InChIKey of 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is BHRYVVRVGVDCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H38N8O2S2/c1-2-12-44-43(11-1)57-35-77-73(39-23-27-48-47-15-5-7-21-61(47)85-62(48)31-39)81-67(57)68-58(44)36-78-74(82-68)40-24-28-49-53-17-9-18-54(71(53)86-63(49)32-40)56-20-10-19-55-52-30-26-42(34-66(52)88-72(55)56)76-80-38-60-46-14-4-3-13-45(46)59-37-79-75(83-69(59)70(60)84-76)41-25-29-51-50-16-6-8-22-64(50)87-65(51)33-41/h1-38H.
What are the key properties of 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 1159.33 g/mol, XLogP of 20.64, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-17-[6-[7-(17-dibenzothiophen-3-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 139484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).