(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene

C24H36N4S2 — CID 11125587

IUPAC(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene
SMILESc1cc2sc1CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C24H36N4S2/c1-2-6-22-21(5-1)25-13-17-9-10-19(29-17)15-27-23-7-3-4-8-24(23)28-16-20-12-11-18(30-20)14-26-22/h9-12,21-28H,1-8,13-16H2/t21-,22-,23-,24-/m1/s1
InChIKeyOKUHQBNEFGJVAP-MOUTVQLLSA-N
MW444.71 g/mol
LogP4.50
Rot. Bonds

About (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene

(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene (PubChem CID 11125587) has the molecular formula C24H36N4S2 and a molecular weight of 444.71 g/mol. Its IUPAC name is (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene.

Molecular Properties

Compound Name(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene
PubChem CID11125587
Molecular FormulaC24H36N4S2
Molecular Weight444.71 g/mol
Exact Mass444.24
IUPAC Name(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene
SMILESc1cc2sc1CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C24H36N4S2/c1-2-6-22-21(5-1)25-13-17-9-10-19(29-17)15-27-23-7-3-4-8-24(23)28-16-20-12-11-18(30-20)14-26-22/h9-12,21-28H,1-8,13-16H2/t21-,22-,23-,24-/m1/s1
InChIKeyOKUHQBNEFGJVAP-MOUTVQLLSA-N
XLogP4.50
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.71
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene with MolForge

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Related Compounds

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Mdl 29431
CID 192499
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene?
The IUPAC name of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene (CID 11125587) is (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene.
What is the SMILES notation for (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene?
The canonical SMILES for (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene is c1cc2sc1CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NC2.
What is the InChIKey of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene?
The InChIKey is OKUHQBNEFGJVAP-MOUTVQLLSA-N. The full InChI is InChI=1S/C24H36N4S2/c1-2-6-22-21(5-1)25-13-17-9-10-19(29-17)15-27-23-7-3-4-8-24(23)28-16-20-12-11-18(30-20)14-26-22/h9-12,21-28H,1-8,13-16H2/t21-,22-,23-,24-/m1/s1.
What are the key properties of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene?
(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene has a molecular weight of 444.71 g/mol, XLogP of 4.50, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene is sourced from PubChem (CID 11125587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).