4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C72H74N6O20S8 — CID 139091676

IUPAC4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cccc1Sc1ccc([N+](=O)[O-])c(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2.CCCOc1c2cccc1Sc1ccc([N+](=O)[O-])c(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2
InChIInChI=1S/2C36H37N3O10S4/c2*1-5-18-46-30-25-10-9-11-26(30)51-28-16-13-23(38(42)43)35(32(28)48-20-7-3)53-36-24(39(44)45)14-17-29(33(36)49-21-8-4)52-34-22(37(40)41)12-15-27(50-25)31(34)47-19-6-2/h2*9-17H,5-8,18-21H2,1-4H3
InChIKeyZAYSRZGYECCMDE-UHFFFAOYSA-N
MW1599.94 g/mol
LogP22.97
Rot. Bonds30

About 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 139091676) has the molecular formula C72H74N6O20S8 and a molecular weight of 1599.94 g/mol. Its IUPAC name is 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID139091676
Molecular FormulaC72H74N6O20S8
Molecular Weight1599.94 g/mol
Exact Mass1598.27
IUPAC Name4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cccc1Sc1ccc([N+](=O)[O-])c(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2.CCCOc1c2cccc1Sc1ccc([N+](=O)[O-])c(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2
InChIInChI=1S/2C36H37N3O10S4/c2*1-5-18-46-30-25-10-9-11-26(30)51-28-16-13-23(38(42)43)35(32(28)48-20-7-3)53-36-24(39(44)45)14-17-29(33(36)49-21-8-4)52-34-22(37(40)41)12-15-27(50-25)31(34)47-19-6-2/h2*9-17H,5-8,18-21H2,1-4H3
InChIKeyZAYSRZGYECCMDE-UHFFFAOYSA-N
XLogP22.97
TPSA332.68 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.94
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 139091676) is 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cccc1Sc1ccc([N+](=O)[O-])c(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2.CCCOc1c2cccc1Sc1ccc([N+](=O)[O-])c(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2.
What is the InChIKey of 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is ZAYSRZGYECCMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H37N3O10S4/c2*1-5-18-46-30-25-10-9-11-26(30)51-28-16-13-23(38(42)43)35(32(28)48-20-7-3)53-36-24(39(44)45)14-17-29(33(36)49-21-8-4)52-34-22(37(40)41)12-15-27(50-25)31(34)47-19-6-2/h2*9-17H,5-8,18-21H2,1-4H3.
What are the key properties of 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1599.94 g/mol, XLogP of 22.97, 30 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 139091676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).