7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]

C79H53N6O4S3+ — CID 59359471

About 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]

7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene] (PubChem CID 59359471) has the molecular formula C79H53N6O4S3+ and a molecular weight of 1246.53 g/mol. Its IUPAC name is 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene].

Molecular Properties

• Compound Name: 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]
• PubChem CID: 59359471
• Molecular Formula: C79H53N6O4S3+
• Molecular Weight: 1246.53 g/mol
• Exact Mass: 1245.33
• IUPAC Name: 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]
• SMILES: CCC(COc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6cccc7c6n6c(cc[n+]6S76c7cccc8c7N7C(CCN76)c6sc(-c7ccc9oc%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%10c9c7)cc6-8)c5s4)cc3c2c1)OC
• InChI: InChI=1S/C79H53N6O4S3/c1-3-48(86-2)43-87-49-26-27-65-55(40-49)52-14-6-9-19-64(52)83(65)47-25-31-71-59(39-47)57-37-45(23-29-69(57)89-71)73-42-61-54-16-11-21-75-77(54)85-67(79(61)91-73)33-35-81(85)92(75)74-20-10-15-53-60-41-72(90-78(60)66-32-34-80(92)84(66)76(53)74)44-22-28-68-56(36-44)58-38-46(24-30-70(58)88-68)82-62-17-7-4-12-50(62)51-13-5-8-18-63(51)82/h4-31,33,35-42,48,66H,3,32,34,43H2,1-2H3/q+1
• InChIKey: BNQPFNQEVWSGDR-UHFFFAOYSA-N
• XLogP: 20.86
• TPSA: 69.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.53
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]?

The IUPAC name of 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene] (CID 59359471) is 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene].

What is the SMILES notation for 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]?

The canonical SMILES for 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene] is CCC(COc1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cc5c6cccc7c6n6c(cc[n+]6S76c7cccc8c7N7C(CCN76)c6sc(-c7ccc9oc%10ccc(-n%11c%12ccccc%12c%12ccccc%12%11)cc%10c9c7)cc6-8)c5s4)cc3c2c1)OC.

What is the InChIKey of 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]?

The InChIKey is BNQPFNQEVWSGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H53N6O4S3/c1-3-48(86-2)43-87-49-26-27-65-55(40-49)52-14-6-9-19-64(52)83(65)47-25-31-71-59(39-47)57-37-45(23-29-69(57)89-71)73-42-61-54-16-11-21-75-77(54)85-67(79(61)91-73)33-35-81(85)92(75)74-20-10-15-53-60-41-72(90-78(60)66-32-34-80(92)84(66)76(53)74)44-22-28-68-56(36-44)58-38-46(24-30-70(58)88-68)82-62-17-7-4-12-50(62)51-13-5-8-18-63(51)82/h4-31,33,35-42,48,66H,3,32,34,43H2,1-2H3/q+1.

What are the key properties of 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]?

7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene] has a molecular weight of 1246.53 g/mol, XLogP of 20.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17λ4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17λ4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene] is sourced from PubChem (CID 59359471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).