4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)

C42H50N2O10S4 — CID 139091677

IUPAC4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.CCCOc1c2cccc1Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1cccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2
InChIInChI=1S/C36H38N2O8S4.2C3H6O/c1-5-19-43-31-25-11-9-13-27(31)49-35-23(37(39)40)16-18-30(34(35)46-22-8-4)48-26-12-10-14-28(32(26)44-20-6-2)50-36-24(38(41)42)15-17-29(47-25)33(36)45-21-7-3;2*1-3(2)4/h9-18H,5-8,19-22H2,1-4H3;2*1-2H3
InChIKeyRBIMYKBYHBKTMM-UHFFFAOYSA-N
MW871.13 g/mol
LogP12.77
Rot. Bonds14

About 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)

4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one) (PubChem CID 139091677) has the molecular formula C42H50N2O10S4 and a molecular weight of 871.13 g/mol. Its IUPAC name is 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one).

Molecular Properties

Compound Name4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)
PubChem CID139091677
Molecular FormulaC42H50N2O10S4
Molecular Weight871.13 g/mol
Exact Mass870.23
IUPAC Name4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.CCCOc1c2cccc1Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1cccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2
InChIInChI=1S/C36H38N2O8S4.2C3H6O/c1-5-19-43-31-25-11-9-13-27(31)49-35-23(37(39)40)16-18-30(34(35)46-22-8-4)48-26-12-10-14-28(32(26)44-20-6-2)50-36-24(38(41)42)15-17-29(47-25)33(36)45-21-7-3;2*1-3(2)4/h9-18H,5-8,19-22H2,1-4H3;2*1-2H3
InChIKeyRBIMYKBYHBKTMM-UHFFFAOYSA-N
XLogP12.77
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.13
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)?
The IUPAC name of 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one) (CID 139091677) is 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one).
What is the SMILES notation for 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)?
The canonical SMILES for 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one) is CC(C)=O.CC(C)=O.CCCOc1c2cccc1Sc1c([N+](=O)[O-])ccc(c1OCCC)Sc1cccc(c1OCCC)Sc1c([N+](=O)[O-])ccc(c1OCCC)S2.
What is the InChIKey of 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)?
The InChIKey is RBIMYKBYHBKTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O8S4.2C3H6O/c1-5-19-43-31-25-11-9-13-27(31)49-35-23(37(39)40)16-18-30(34(35)46-22-8-4)48-26-12-10-14-28(32(26)44-20-6-2)50-36-24(38(41)42)15-17-29(47-25)33(36)45-21-7-3;2*1-3(2)4/h9-18H,5-8,19-22H2,1-4H3;2*1-2H3.
What are the key properties of 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)?
4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one) has a molecular weight of 871.13 g/mol, XLogP of 12.77, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-dinitro-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(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one) is sourced from PubChem (CID 139091677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).