2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene

C24H10Cl2N4O2 — CID 122416993

IUPAC2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene
SMILESClc1c2c(c(Cl)c3c1=Nc1c(ccc4ncccc14)O3)=Nc1c(ccc3ncccc13)O2
InChIInChI=1S/C24H10Cl2N4O2/c25-17-21-23(31-15-7-5-13-11(19(15)29-21)3-1-9-27-13)18(26)22-24(17)32-16-8-6-14-12(20(16)30-22)4-2-10-28-14/h1-10H
InChIKeyQTZBNCRIUOVCCF-UHFFFAOYSA-N
MW457.28 g/mol
LogP6.20
Rot. Bonds

About 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene

2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene (PubChem CID 122416993) has the molecular formula C24H10Cl2N4O2 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene.

Molecular Properties

Compound Name2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene
PubChem CID122416993
Molecular FormulaC24H10Cl2N4O2
Molecular Weight457.28 g/mol
Exact Mass456.02
IUPAC Name2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene
SMILESClc1c2c(c(Cl)c3c1=Nc1c(ccc4ncccc14)O3)=Nc1c(ccc3ncccc13)O2
InChIInChI=1S/C24H10Cl2N4O2/c25-17-21-23(31-15-7-5-13-11(19(15)29-21)3-1-9-27-13)18(26)22-24(17)32-16-8-6-14-12(20(16)30-22)4-2-10-28-14/h1-10H
InChIKeyQTZBNCRIUOVCCF-UHFFFAOYSA-N
XLogP6.20
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene?
The IUPAC name of 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene (CID 122416993) is 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene.
What is the SMILES notation for 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene?
The canonical SMILES for 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene is Clc1c2c(c(Cl)c3c1=Nc1c(ccc4ncccc14)O3)=Nc1c(ccc3ncccc13)O2.
What is the InChIKey of 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene?
The InChIKey is QTZBNCRIUOVCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl2N4O2/c25-17-21-23(31-15-7-5-13-11(19(15)29-21)3-1-9-27-13)18(26)22-24(17)32-16-8-6-14-12(20(16)30-22)4-2-10-28-14/h1-10H.
What are the key properties of 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene?
2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene has a molecular weight of 457.28 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dichloro-15,30-dioxa-4,10,19,25-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3,5(14),6(11),7,9,12,16,18,20(29),21(26),22,24,27-tetradecaene is sourced from PubChem (CID 122416993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).