7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine

C28H32N4S5 — CID 155065245

IUPAC7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine
SMILESCC(C)c1sc2c3sc4c5sc6c7sc(C(C)C)c(C(C)C)c7n(N)c6c5sc4c3n(N)c2c1C(C)C
InChIInChI=1S/C28H32N4S5/c1-9(2)13-15-21(33-19(13)11(5)6)23-17(31(15)29)25-27(36-23)28-26(35-25)18-24(37-28)22-16(32(18)30)14(10(3)4)20(34-22)12(7)8/h9-12H,29-30H2,1-8H3
InChIKeyJTQCSTPIROZKID-UHFFFAOYSA-N
MW584.93 g/mol
LogP10.44
Rot. Bonds4

About 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine

7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine (PubChem CID 155065245) has the molecular formula C28H32N4S5 and a molecular weight of 584.93 g/mol. Its IUPAC name is 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine.

Molecular Properties

Compound Name7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine
PubChem CID155065245
Molecular FormulaC28H32N4S5
Molecular Weight584.93 g/mol
Exact Mass584.12
IUPAC Name7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine
SMILESCC(C)c1sc2c3sc4c5sc6c7sc(C(C)C)c(C(C)C)c7n(N)c6c5sc4c3n(N)c2c1C(C)C
InChIInChI=1S/C28H32N4S5/c1-9(2)13-15-21(33-19(13)11(5)6)23-17(31(15)29)25-27(36-23)28-26(35-25)18-24(37-28)22-16(32(18)30)14(10(3)4)20(34-22)12(7)8/h9-12H,29-30H2,1-8H3
InChIKeyJTQCSTPIROZKID-UHFFFAOYSA-N
XLogP10.44
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine?
The IUPAC name of 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine (CID 155065245) is 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine.
What is the SMILES notation for 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine?
The canonical SMILES for 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine is CC(C)c1sc2c3sc4c5sc6c7sc(C(C)C)c(C(C)C)c7n(N)c6c5sc4c3n(N)c2c1C(C)C.
What is the InChIKey of 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine?
The InChIKey is JTQCSTPIROZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4S5/c1-9(2)13-15-21(33-19(13)11(5)6)23-17(31(15)29)25-27(36-23)28-26(35-25)18-24(37-28)22-16(32(18)30)14(10(3)4)20(34-22)12(7)8/h9-12H,29-30H2,1-8H3.
What are the key properties of 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine?
7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine has a molecular weight of 584.93 g/mol, XLogP of 10.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,18,19-tetra(propan-2-yl)-3,6,13,20,23-pentathia-10,16-diazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene-10,16-diamine is sourced from PubChem (CID 155065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).