3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene

C32H28N4S4 — CID 177417757

IUPAC3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene
SMILESCCCc1nc2sc3c(CCC)nc4sc5c(CCC)nc6sc7c(CCC)nc8sc1c1c2c3c4c5c6c7c81
InChIInChI=1S/C32H28N4S4/c1-5-9-13-25-17-21-18-23-20-24-19-22(17)30(37-25)34-15(11-7-3)27(19)39-32(24)36-16(12-8-4)28(20)40-31(23)35-14(10-6-2)26(18)38-29(21)33-13/h5-12H2,1-4H3
InChIKeyKLUVGAGRBGWBPE-UHFFFAOYSA-N
MW596.87 g/mol
LogP10.86
Rot. Bonds8

About 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene

3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene (PubChem CID 177417757) has the molecular formula C32H28N4S4 and a molecular weight of 596.87 g/mol. Its IUPAC name is 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene.

Molecular Properties

Compound Name3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene
PubChem CID177417757
Molecular FormulaC32H28N4S4
Molecular Weight596.87 g/mol
Exact Mass596.12
IUPAC Name3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene
SMILESCCCc1nc2sc3c(CCC)nc4sc5c(CCC)nc6sc7c(CCC)nc8sc1c1c2c3c4c5c6c7c81
InChIInChI=1S/C32H28N4S4/c1-5-9-13-25-17-21-18-23-20-24-19-22(17)30(37-25)34-15(11-7-3)27(19)39-32(24)36-16(12-8-4)28(20)40-31(23)35-14(10-6-2)26(18)38-29(21)33-13/h5-12H2,1-4H3
InChIKeyKLUVGAGRBGWBPE-UHFFFAOYSA-N
XLogP10.86
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.87
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
The IUPAC name of 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene (CID 177417757) is 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene.
What is the SMILES notation for 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
The canonical SMILES for 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene is CCCc1nc2sc3c(CCC)nc4sc5c(CCC)nc6sc7c(CCC)nc8sc1c1c2c3c4c5c6c7c81.
What is the InChIKey of 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
The InChIKey is KLUVGAGRBGWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4S4/c1-5-9-13-25-17-21-18-23-20-24-19-22(17)30(37-25)34-15(11-7-3)27(19)39-32(24)36-16(12-8-4)28(20)40-31(23)35-14(10-6-2)26(18)38-29(21)33-13/h5-12H2,1-4H3.
What are the key properties of 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene?
3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene has a molecular weight of 596.87 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,13,18-tetrapropyl-5,10,15,28-tetrathia-2,7,12,17-tetrazanonacyclo[17.8.1.04,26.06,25.09,24.011,23.014,22.016,21.020,27]octacosa-1,3,6,8,11,13,16,18,20,22,24,26-dodecaene is sourced from PubChem (CID 177417757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).