4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene

C26H16N2S2 — CID 3479610

IUPAC4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene
SMILESc1ccc2c(c1)ccc1[nH]c3cc4[nH]c5ccc6ccccc6c5sc4cc3sc12
InChIInChI=1S/C26H16N2S2/c1-3-7-17-15(5-1)9-11-19-25(17)29-23-14-24-22(13-21(23)27-19)28-20-12-10-16-6-2-4-8-18(16)26(20)30-24/h1-14,27-28H
InChIKeyLHSGHHDWPXSSDB-UHFFFAOYSA-N
MW420.56 g/mol
LogP8.51
Rot. Bonds

About 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene

4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene (PubChem CID 3479610) has the molecular formula C26H16N2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene.

Molecular Properties

Compound Name4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene
PubChem CID3479610
Molecular FormulaC26H16N2S2
Molecular Weight420.56 g/mol
Exact Mass420.08
IUPAC Name4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene
SMILESc1ccc2c(c1)ccc1[nH]c3cc4[nH]c5ccc6ccccc6c5sc4cc3sc12
InChIInChI=1S/C26H16N2S2/c1-3-7-17-15(5-1)9-11-19-25(17)29-23-14-24-22(13-21(23)27-19)28-20-12-10-16-6-2-4-8-18(16)26(20)30-24/h1-14,27-28H
InChIKeyLHSGHHDWPXSSDB-UHFFFAOYSA-N
XLogP8.51
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene with MolForge

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Related Compounds

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23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
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12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
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phenanthrene;phosphane
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9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
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13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene?
The IUPAC name of 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene (CID 3479610) is 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene.
What is the SMILES notation for 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene?
The canonical SMILES for 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene is c1ccc2c(c1)ccc1[nH]c3cc4[nH]c5ccc6ccccc6c5sc4cc3sc12.
What is the InChIKey of 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene?
The InChIKey is LHSGHHDWPXSSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2S2/c1-3-7-17-15(5-1)9-11-19-25(17)29-23-14-24-22(13-21(23)27-19)28-20-12-10-16-6-2-4-8-18(16)26(20)30-24/h1-14,27-28H.
What are the key properties of 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene?
4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene has a molecular weight of 420.56 g/mol, XLogP of 8.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene is sourced from PubChem (CID 3479610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).