(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),2,10,12,14,16,24,26-octaene

C24H28N4S2 — CID 11037497

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),2,10,12,14,16,24,26-octaene
SMILESC1=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc(s2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc/1s2
InChIInChI=1S/C24H28N4S2/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/h9-16,21-24H,1-8H2/b25-13-,26-14-,27-15+,28-16+/t21-,22-,23-,24-/m1/s1
InChIKeyKGZGUCCWEFARGX-XGLSETSBSA-N
MW436.65 g/mol
LogP5.82
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),2,10,12,14,16,24,26-octaene

(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),2,10,12,14,16,24,26-octaene (PubChem CID 11037497) has the molecular formula C24H28N4S2 and a molecular weight of 436.65 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),2,10,12,14,16,24,26-octaene.

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),2,10,12,14,16,24,26-octaene
PubChem CID11037497
Molecular FormulaC24H28N4S2
Molecular Weight436.65 g/mol
Exact Mass436.18
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),2,10,12,14,16,24,26-octaene
SMILESC1=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc(s2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc/1s2
InChIInChI=1S/C24H28N4S2/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/h9-16,21-24H,1-8H2/b25-13-,26-14-,27-15+,28-16+/t21-,22-,23-,24-/m1/s1
InChIKeyKGZGUCCWEFARGX-XGLSETSBSA-N
XLogP5.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
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),2,10,12,14,16,24,26-octaene with MolForge

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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),2,10,12,14,16,24,26-octaene?
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),2,10,12,14,16,24,26-octaene (CID 11037497) 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),2,10,12,14,16,24,26-octaene.
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),2,10,12,14,16,24,26-octaene?
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),2,10,12,14,16,24,26-octaene is C1=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc(s2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc/1s2.
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),2,10,12,14,16,24,26-octaene?
The InChIKey is KGZGUCCWEFARGX-XGLSETSBSA-N. The full InChI is InChI=1S/C24H28N4S2/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/h9-16,21-24H,1-8H2/b25-13-,26-14-,27-15+,28-16+/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),2,10,12,14,16,24,26-octaene?
(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),2,10,12,14,16,24,26-octaene has a molecular weight of 436.65 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 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),2,10,12,14,16,24,26-octaene is sourced from PubChem (CID 11037497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).