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

IUPAC11,30-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
SMILESCn1ccc2cc3cc4cc5c(cc4cc3cc21)sc1c2cc3cc4cc6ccn(C)c6cc4cc3cc2sc51
InChIInChI=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
InChIKeySAYSUUUKCANOIU-UHFFFAOYSA-N
MW546.72 g/mol
LogP10.87
Rot. Bonds

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 Name11,30-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 CID122448816
Molecular FormulaC36H22N2S2
Molecular Weight546.72 g/mol
Exact Mass546.12
IUPAC Name11,30-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
SMILESCn1ccc2cc3cc4cc5c(cc4cc3cc21)sc1c2cc3cc4cc6ccn(C)c6cc4cc3cc2sc51
InChIInChI=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
InChIKeySAYSUUUKCANOIU-UHFFFAOYSA-N
XLogP10.87
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).