25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene

C33H30Cl2N2O4 — CID 102163292

IUPAC25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene
SMILESClc1ccc2c(c1)/N=C\c1ccccc1OCCCOc1ccccc1/C=N/c1cc(Cl)ccc1OCCCCO2
InChIInChI=1S/C33H30Cl2N2O4/c34-26-12-14-32-28(20-26)36-22-24-8-1-3-10-30(24)38-18-7-19-39-31-11-4-2-9-25(31)23-37-29-21-27(35)13-15-33(29)41-17-6-5-16-40-32/h1-4,8-15,20-23H,5-7,16-19H2/b36-22-,37-23+
InChIKeyZOXPIGKXIPXBBN-ZGWRMIOHSA-N
MW589.52 g/mol
LogP8.89
Rot. Bonds

About 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene

25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene (PubChem CID 102163292) has the molecular formula C33H30Cl2N2O4 and a molecular weight of 589.52 g/mol. Its IUPAC name is 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene.

Molecular Properties

Compound Name25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene
PubChem CID102163292
Molecular FormulaC33H30Cl2N2O4
Molecular Weight589.52 g/mol
Exact Mass588.16
IUPAC Name25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene
SMILESClc1ccc2c(c1)/N=C\c1ccccc1OCCCOc1ccccc1/C=N/c1cc(Cl)ccc1OCCCCO2
InChIInChI=1S/C33H30Cl2N2O4/c34-26-12-14-32-28(20-26)36-22-24-8-1-3-10-30(24)38-18-7-19-39-31-11-4-2-9-25(31)23-37-29-21-27(35)13-15-33(29)41-17-6-5-16-40-32/h1-4,8-15,20-23H,5-7,16-19H2/b36-22-,37-23+
InChIKeyZOXPIGKXIPXBBN-ZGWRMIOHSA-N
XLogP8.89
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene?
The IUPAC name of 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene (CID 102163292) is 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene.
What is the SMILES notation for 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene?
The canonical SMILES for 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene is Clc1ccc2c(c1)/N=C\c1ccccc1OCCCOc1ccccc1/C=N/c1cc(Cl)ccc1OCCCCO2.
What is the InChIKey of 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene?
The InChIKey is ZOXPIGKXIPXBBN-ZGWRMIOHSA-N. The full InChI is InChI=1S/C33H30Cl2N2O4/c34-26-12-14-32-28(20-26)36-22-24-8-1-3-10-30(24)38-18-7-19-39-31-11-4-2-9-25(31)23-37-29-21-27(35)13-15-33(29)41-17-6-5-16-40-32/h1-4,8-15,20-23H,5-7,16-19H2/b36-22-,37-23+.
What are the key properties of 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene?
25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene has a molecular weight of 589.52 g/mol, XLogP of 8.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25,38-dichloro-10,14,29,34-tetraoxa-2,22-diazapentacyclo[33.4.0.04,9.015,20.023,28]nonatriaconta-1(35),2,4,6,8,15,17,19,21,23(28),24,26,36,38-tetradecaene is sourced from PubChem (CID 102163292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).