9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene

C40H44N4O4 — CID 15514788

IUPAC9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene
SMILESc1cc2c3cc4c(cccc4cc3c1)NCCOCCOCCNc1cccc3cc4cccc(c4cc13)NCCOCCOCCN2
InChIInChI=1S/C40H44N4O4/c1-5-29-25-30-6-2-10-38-34(30)27-33(29)37(9-1)41-13-17-45-21-22-46-19-15-43-39-11-3-7-31-26-32-8-4-12-40(36(32)28-35(31)39)44-16-20-48-24-23-47-18-14-42-38/h1-12,25-28,41-44H,13-24H2
InChIKeySBGDTCKFDCMVQP-UHFFFAOYSA-N
MW644.82 g/mol
LogP7.73
Rot. Bonds

About 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene

9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene (PubChem CID 15514788) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene.

Molecular Properties

Compound Name9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene
PubChem CID15514788
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Name9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene
SMILESc1cc2c3cc4c(cccc4cc3c1)NCCOCCOCCNc1cccc3cc4cccc(c4cc13)NCCOCCOCCN2
InChIInChI=1S/C40H44N4O4/c1-5-29-25-30-6-2-10-38-34(30)27-33(29)37(9-1)41-13-17-45-21-22-46-19-15-43-39-11-3-7-31-26-32-8-4-12-40(36(32)28-35(31)39)44-16-20-48-24-23-47-18-14-42-38/h1-12,25-28,41-44H,13-24H2
InChIKeySBGDTCKFDCMVQP-UHFFFAOYSA-N
XLogP7.73
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene?
The IUPAC name of 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene (CID 15514788) is 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene.
What is the SMILES notation for 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene?
The canonical SMILES for 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene is c1cc2c3cc4c(cccc4cc3c1)NCCOCCOCCNc1cccc3cc4cccc(c4cc13)NCCOCCOCCN2.
What is the InChIKey of 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene?
The InChIKey is SBGDTCKFDCMVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-5-29-25-30-6-2-10-38-34(30)27-33(29)37(9-1)41-13-17-45-21-22-46-19-15-43-39-11-3-7-31-26-32-8-4-12-40(36(32)28-35(31)39)44-16-20-48-24-23-47-18-14-42-38/h1-12,25-28,41-44H,13-24H2.
What are the key properties of 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene?
9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene has a molecular weight of 644.82 g/mol, XLogP of 7.73, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene is sourced from PubChem (CID 15514788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).