32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene

C47H29N5S+2 — CID 160812804

About 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene

32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene (PubChem CID 160812804) has the molecular formula C47H29N5S+2 and a molecular weight of 695.85 g/mol. Its IUPAC name is 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene.

Molecular Properties

• Compound Name: 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
• PubChem CID: 160812804
• Molecular Formula: C47H29N5S+2
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.21
• IUPAC Name: 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
• SMILES: Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2c3ccccc3c3ccc[n+]1c32
• InChI: InChI=1S/C47H29N5S/c1-26-42(28-20-21-32-31-13-5-8-19-40(31)53-41(32)25-28)27(2)52-47-43-37(49-35-15-6-3-11-29(35)33-22-23-39(51(26)52)44(47)45(33)49)17-9-18-38(43)50-36-16-7-4-12-30(36)34-14-10-24-48(47)46(34)50/h3-25H,1-2H3/q+2
• InChIKey: ITDKKKMVQDUPIM-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 22.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?

The IUPAC name of 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene (CID 160812804) is 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene.

What is the SMILES notation for 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?

The canonical SMILES for 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene is Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2c3ccccc3c3ccc[n+]1c32.

What is the InChIKey of 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?

The InChIKey is ITDKKKMVQDUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S/c1-26-42(28-20-21-32-31-13-5-8-19-40(31)53-41(32)25-28)27(2)52-47-43-37(49-35-15-6-3-11-29(35)33-22-23-39(51(26)52)44(47)45(33)49)17-9-18-38(43)50-36-16-7-4-12-30(36)34-14-10-24-48(47)46(34)50/h3-25H,1-2H3/q+2.

What are the key properties of 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene?

32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene has a molecular weight of 695.85 g/mol, XLogP of 10.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 32-dibenzothiophen-3-yl-31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene is sourced from PubChem (CID 160812804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).