27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile

C31H11N5O3S — CID 140848269

IUPAC27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile
SMILES[C-]#[N+]c1cc2c3c4c(c(C#N)cc3c(=O)n3c5cccc6cccc(nc23)c65)-c2cc(C#N)ccc2S(=O)(=O)c14
InChIInChI=1S/C31H11N5O3S/c1-34-22-12-19-27-20(31(37)36-23-7-3-5-16-4-2-6-21(26(16)23)35-30(19)36)11-17(14-33)25-18-10-15(13-32)8-9-24(18)40(38,39)29(22)28(25)27/h2-12H
InChIKeyDNXULHDGGUGSGD-UHFFFAOYSA-N
MW533.53 g/mol
LogP5.85
Rot. Bonds

About 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile

27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile (PubChem CID 140848269) has the molecular formula C31H11N5O3S and a molecular weight of 533.53 g/mol. Its IUPAC name is 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile.

Molecular Properties

Compound Name27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile
PubChem CID140848269
Molecular FormulaC31H11N5O3S
Molecular Weight533.53 g/mol
Exact Mass533.06
IUPAC Name27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile
SMILES[C-]#[N+]c1cc2c3c4c(c(C#N)cc3c(=O)n3c5cccc6cccc(nc23)c65)-c2cc(C#N)ccc2S(=O)(=O)c14
InChIInChI=1S/C31H11N5O3S/c1-34-22-12-19-27-20(31(37)36-23-7-3-5-16-4-2-6-21(26(16)23)35-30(19)36)11-17(14-33)25-18-10-15(13-32)8-9-24(18)40(38,39)29(22)28(25)27/h2-12H
InChIKeyDNXULHDGGUGSGD-UHFFFAOYSA-N
XLogP5.85
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile?
The IUPAC name of 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile (CID 140848269) is 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile.
What is the SMILES notation for 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile?
The canonical SMILES for 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile is [C-]#[N+]c1cc2c3c4c(c(C#N)cc3c(=O)n3c5cccc6cccc(nc23)c65)-c2cc(C#N)ccc2S(=O)(=O)c14.
What is the InChIKey of 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile?
The InChIKey is DNXULHDGGUGSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H11N5O3S/c1-34-22-12-19-27-20(31(37)36-23-7-3-5-16-4-2-6-21(26(16)23)35-30(19)36)11-17(14-33)25-18-10-15(13-32)8-9-24(18)40(38,39)29(22)28(25)27/h2-12H.
What are the key properties of 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile?
27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile has a molecular weight of 533.53 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 27-isocyano-14,25,25-trioxo-25λ6-thia-3,13-diazaoctacyclo[16.10.2.14,8.02,13.015,29.019,24.026,30.012,31]hentriaconta-1(28),2,4,6,8(31),9,11,15(29),16,18(30),19(24),20,22,26-tetradecaene-17,21-dicarbonitrile is sourced from PubChem (CID 140848269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).