3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene

C28H26N2S2 — CID 101109428

IUPAC3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
SMILESc1cc2cc(c1)CNc1ccccc1SCc1cccc(c1)CSc1ccccc1NC2
InChIInChI=1S/C28H26N2S2/c1-3-13-27-25(11-1)29-17-21-7-5-8-22(15-21)18-30-26-12-2-4-14-28(26)32-20-24-10-6-9-23(16-24)19-31-27/h1-16,29-30H,17-20H2
InChIKeyRKPIBWYHHADQNQ-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.81
Rot. Bonds

About 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene

3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene (PubChem CID 101109428) has the molecular formula C28H26N2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene.

Molecular Properties

Compound Name3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
PubChem CID101109428
Molecular FormulaC28H26N2S2
Molecular Weight454.66 g/mol
Exact Mass454.15
IUPAC Name3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
SMILESc1cc2cc(c1)CNc1ccccc1SCc1cccc(c1)CSc1ccccc1NC2
InChIInChI=1S/C28H26N2S2/c1-3-13-27-25(11-1)29-17-21-7-5-8-22(15-21)18-30-26-12-2-4-14-28(26)32-20-24-10-6-9-23(16-24)19-31-27/h1-16,29-30H,17-20H2
InChIKeyRKPIBWYHHADQNQ-UHFFFAOYSA-N
XLogP7.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene with MolForge

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Related Compounds

2,10,17,25-tetrathiapentacyclo[24.4.1.14,8.111,16.119,23]tetratriaconta-1(30),4(34),5,7,11,13,15,19,21,23(32),26,28-dodecaene-31,33-dione
CID 3461270
2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one
CID 3461319
2,3-dihydro-1,3-benzothiazole;ethene
CID 143195772
2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1H-isoindole
CID 69347207
CID 14902838
CID 14902838
3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine
CID 143347469
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
CID 144540149
4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine
CID 163183529
(3Z)-3-(pyridazin-3-ylmethylidene)-4H-1,4-benzothiazine
CID 11010098
3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
CID 101407667
3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 91546944
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099051

Frequently Asked Questions

What is the IUPAC name of 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
The IUPAC name of 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene (CID 101109428) is 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene.
What is the SMILES notation for 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
The canonical SMILES for 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene is c1cc2cc(c1)CNc1ccccc1SCc1cccc(c1)CSc1ccccc1NC2.
What is the InChIKey of 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
The InChIKey is RKPIBWYHHADQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2S2/c1-3-13-27-25(11-1)29-17-21-7-5-8-22(15-21)18-30-26-12-2-4-14-28(26)32-20-24-10-6-9-23(16-24)19-31-27/h1-16,29-30H,17-20H2.
What are the key properties of 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene has a molecular weight of 454.66 g/mol, XLogP of 7.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene is sourced from PubChem (CID 101109428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).