4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene

C41H24N4O2S2+2 — CID 58060931

IUPAC4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene
SMILESCc1cc2c3c(c1)-c1sc4c(C)cc5cc(C)c6sc7[n+]8c6c5c4[n+]1C8(O3)Oc1c(cc(C)cc1-7)-c1ccc3ccc4ccc-2nc4c3n1
InChIInChI=1S/C41H24N4O2S2/c1-17-11-24-28-9-7-21-5-6-22-8-10-29(43-32(22)31(21)42-28)25-12-18(2)14-27-36(25)47-41-44-33-30-23(16-20(4)38-34(30)45(41)40(27)49-38)15-19(3)37(33)48-39(44)26(13-17)35(24)46-41/h5-16H,1-4H3/q+2
InChIKeyRYKKNKKNPKSNKT-UHFFFAOYSA-N
MW668.80 g/mol
LogP9.37
Rot. Bonds

About 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene

4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene (PubChem CID 58060931) has the molecular formula C41H24N4O2S2+2 and a molecular weight of 668.80 g/mol. Its IUPAC name is 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene.

Molecular Properties

Compound Name4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene
PubChem CID58060931
Molecular FormulaC41H24N4O2S2+2
Molecular Weight668.80 g/mol
Exact Mass668.13
IUPAC Name4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene
SMILESCc1cc2c3c(c1)-c1sc4c(C)cc5cc(C)c6sc7[n+]8c6c5c4[n+]1C8(O3)Oc1c(cc(C)cc1-7)-c1ccc3ccc4ccc-2nc4c3n1
InChIInChI=1S/C41H24N4O2S2/c1-17-11-24-28-9-7-21-5-6-22-8-10-29(43-32(22)31(21)42-28)25-12-18(2)14-27-36(25)47-41-44-33-30-23(16-20(4)38-34(30)45(41)40(27)49-38)15-19(3)37(33)48-39(44)26(13-17)35(24)46-41/h5-16H,1-4H3/q+2
InChIKeyRYKKNKKNPKSNKT-UHFFFAOYSA-N
XLogP9.37
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene?
The IUPAC name of 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene (CID 58060931) is 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene.
What is the SMILES notation for 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene?
The canonical SMILES for 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene is Cc1cc2c3c(c1)-c1sc4c(C)cc5cc(C)c6sc7[n+]8c6c5c4[n+]1C8(O3)Oc1c(cc(C)cc1-7)-c1ccc3ccc4ccc-2nc4c3n1.
What is the InChIKey of 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene?
The InChIKey is RYKKNKKNPKSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O2S2/c1-17-11-24-28-9-7-21-5-6-22-8-10-29(43-32(22)31(21)42-28)25-12-18(2)14-27-36(25)47-41-44-33-30-23(16-20(4)38-34(30)45(41)40(27)49-38)15-19(3)37(33)48-39(44)26(13-17)35(24)46-41/h5-16H,1-4H3/q+2.
What are the key properties of 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene?
4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene has a molecular weight of 668.80 g/mol, XLogP of 9.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18,22,28-tetramethyl-8,45-dioxa-16,24-dithia-40,43-diaza-10,14-diazoniatridecacyclo[29.8.4.29,26.02,7.06,15.09,14.010,25.011,23.012,20.013,17.034,42.037,41.030,44]pentatetraconta-1(40),2(7),3,5,10(25),11(23),12(20),13(17),14,18,21,26,28,30(44),31(43),32,34(42),35,37(41),38-icosaene is sourced from PubChem (CID 58060931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).