2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene

C50H60Cl2N2O14 — CID 10011193

IUPAC2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene
SMILESClc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCOc1ccc2nc4ccc(cc4c(Cl)c2c1)OCCOCCOCCOCCOCCOCCO3
InChIInChI=1S/C50H60Cl2N2O14/c51-49-41-33-37-1-5-45(41)53-46-6-2-38(34-42(46)49)66-30-26-62-22-18-59-15-11-56-12-16-60-20-24-64-28-32-68-40-4-8-48-44(36-40)50(52)43-35-39(3-7-47(43)54-48)67-31-27-63-23-19-58-14-10-55-9-13-57-17-21-61-25-29-65-37/h1-8,33-36H,9-32H2
InChIKeyZWAWZNZUHMKFFS-UHFFFAOYSA-N
MW983.94 g/mol
LogP7.79
Rot. Bonds

About 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene

2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene (PubChem CID 10011193) has the molecular formula C50H60Cl2N2O14 and a molecular weight of 983.94 g/mol. Its IUPAC name is 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene.

Molecular Properties

Compound Name2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene
PubChem CID10011193
Molecular FormulaC50H60Cl2N2O14
Molecular Weight983.94 g/mol
Exact Mass982.34
IUPAC Name2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene
SMILESClc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCOc1ccc2nc4ccc(cc4c(Cl)c2c1)OCCOCCOCCOCCOCCOCCO3
InChIInChI=1S/C50H60Cl2N2O14/c51-49-41-33-37-1-5-45(41)53-46-6-2-38(34-42(46)49)66-30-26-62-22-18-59-15-11-56-12-16-60-20-24-64-28-32-68-40-4-8-48-44(36-40)50(52)43-35-39(3-7-47(43)54-48)67-31-27-63-23-19-58-14-10-55-9-13-57-17-21-61-25-29-65-37/h1-8,33-36H,9-32H2
InChIKeyZWAWZNZUHMKFFS-UHFFFAOYSA-N
XLogP7.79
TPSA155.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.94
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene?
The IUPAC name of 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene (CID 10011193) is 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene.
What is the SMILES notation for 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene?
The canonical SMILES for 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene is Clc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCOc1ccc2nc4ccc(cc4c(Cl)c2c1)OCCOCCOCCOCCOCCOCCO3.
What is the InChIKey of 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene?
The InChIKey is ZWAWZNZUHMKFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60Cl2N2O14/c51-49-41-33-37-1-5-45(41)53-46-6-2-38(34-42(46)49)66-30-26-62-22-18-59-15-11-56-12-16-60-20-24-64-28-32-68-40-4-8-48-44(36-40)50(52)43-35-39(3-7-47(43)54-48)67-31-27-63-23-19-58-14-10-55-9-13-57-17-21-61-25-29-65-37/h1-8,33-36H,9-32H2.
What are the key properties of 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene?
2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene has a molecular weight of 983.94 g/mol, XLogP of 7.79, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,32-dichloro-8,11,14,17,20,23,26,38,41,44,47,50,53,56-tetradecaoxa-62,64-diazaheptacyclo[55.3.1.13,7.14,60.127,31.130,34.133,37]hexahexaconta-1,3,5,7(66),27(65),28,30,32,34(64),35,37(63),57(61),58,60(62)-tetradecaene is sourced from PubChem (CID 10011193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).