11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene

C36H22N2S2 — CID 122448816

About 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene

11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene (PubChem CID 122448816) has the molecular formula C36H22N2S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene
• PubChem CID: 122448816
• Molecular Formula: C36H22N2S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.12
• IUPAC Name: 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene
• SMILES: Cn1ccc2cc3cc4cc5c(cc4cc3cc21)sc1c2cc3cc4cc6ccn(C)c6cc4cc3cc2sc51
• InChI: InChI=1S/C36H22N2S2/c1-37-5-3-19-7-21-9-23-13-29-33(17-27(23)11-25(21)15-31(19)37)39-36-30-14-24-10-22-8-20-4-6-38(2)32(20)16-26(22)12-28(24)18-34(30)40-35(29)36/h3-18H,1-2H3
• InChIKey: SAYSUUUKCANOIU-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene?

The IUPAC name of 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene (CID 122448816) is 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene.

What is the SMILES notation for 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene?

The canonical SMILES for 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene is Cn1ccc2cc3cc4cc5c(cc4cc3cc21)sc1c2cc3cc4cc6ccn(C)c6cc4cc3cc2sc51.

What is the InChIKey of 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene?

The InChIKey is SAYSUUUKCANOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S2/c1-37-5-3-19-7-21-9-23-13-29-33(17-27(23)11-25(21)15-31(19)37)39-36-30-14-24-10-22-8-20-4-6-38(2)32(20)16-26(22)12-28(24)18-34(30)40-35(29)36/h3-18H,1-2H3.

What are the key properties of 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene?

11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene has a molecular weight of 546.72 g/mol, XLogP of 10.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,30-dimethyl-19,38-dithia-11,30-diazadecacyclo[18.18.0.02,18.04,16.06,14.08,12.021,37.023,35.025,33.027,31]octatriaconta-1(20),2(18),3,5,7,9,12,14,16,21(37),22,24,26,28,31,33,35-heptadecaene is sourced from PubChem (CID 122448816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).