4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene

C42H40Br2N2O2S2 — CID 118369022

IUPAC4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
SMILESCCCCC(CC)COc1nc2ccc3c4cc(Br)sc4c4c(OCC(CC)CCCC)nc5ccc6c7cc(Br)sc7c1c1c2c3c4c5c61
InChIInChI=1S/C42H40Br2N2O2S2/c1-5-9-11-21(7-3)19-47-41-37-35-31-23(25-17-29(43)49-39(25)37)14-16-28-34(31)36-32-24(13-15-27(45-41)33(32)35)26-18-30(44)50-40(26)38(36)42(46-28)48-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyKYUPHCDCKCFORD-UHFFFAOYSA-N
MW828.74 g/mol
LogP14.85
Rot. Bonds14

About 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene

4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene (PubChem CID 118369022) has the molecular formula C42H40Br2N2O2S2 and a molecular weight of 828.74 g/mol. Its IUPAC name is 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene.

Molecular Properties

Compound Name4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
PubChem CID118369022
Molecular FormulaC42H40Br2N2O2S2
Molecular Weight828.74 g/mol
Exact Mass826.09
IUPAC Name4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
SMILESCCCCC(CC)COc1nc2ccc3c4cc(Br)sc4c4c(OCC(CC)CCCC)nc5ccc6c7cc(Br)sc7c1c1c2c3c4c5c61
InChIInChI=1S/C42H40Br2N2O2S2/c1-5-9-11-21(7-3)19-47-41-37-35-31-23(25-17-29(43)49-39(25)37)14-16-28-34(31)36-32-24(13-15-27(45-41)33(32)35)26-18-30(44)50-40(26)38(36)42(46-28)48-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyKYUPHCDCKCFORD-UHFFFAOYSA-N
XLogP14.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.74
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene?
The IUPAC name of 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene (CID 118369022) is 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene.
What is the SMILES notation for 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene?
The canonical SMILES for 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene is CCCCC(CC)COc1nc2ccc3c4cc(Br)sc4c4c(OCC(CC)CCCC)nc5ccc6c7cc(Br)sc7c1c1c2c3c4c5c61.
What is the InChIKey of 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene?
The InChIKey is KYUPHCDCKCFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Br2N2O2S2/c1-5-9-11-21(7-3)19-47-41-37-35-31-23(25-17-29(43)49-39(25)37)14-16-28-34(31)36-32-24(13-15-27(45-41)33(32)35)26-18-30(44)50-40(26)38(36)42(46-28)48-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3.
What are the key properties of 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene?
4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene has a molecular weight of 828.74 g/mol, XLogP of 14.85, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-dibromo-12,29-bis(2-ethylhexoxy)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene is sourced from PubChem (CID 118369022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).