12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene

C27H16BrN5O — CID 132580803

IUPAC12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene
SMILESCCOc1ccc2nc3c(ccc4nc5c6cccnc6c6ncccc6c5nc43)c(Br)c2c1
InChIInChI=1S/C27H16BrN5O/c1-2-34-14-7-9-19-18(13-14)21(28)15-8-10-20-27(24(15)31-19)33-26-17-6-4-12-30-23(17)22-16(25(26)32-20)5-3-11-29-22/h3-13H,2H2,1H3
InChIKeyDLYWBJDLOGBQJG-UHFFFAOYSA-N
MW506.36 g/mol
LogP6.74
Rot. Bonds2

About 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene

12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene (PubChem CID 132580803) has the molecular formula C27H16BrN5O and a molecular weight of 506.36 g/mol. Its IUPAC name is 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene
PubChem CID132580803
Molecular FormulaC27H16BrN5O
Molecular Weight506.36 g/mol
Exact Mass505.05
IUPAC Name12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene
SMILESCCOc1ccc2nc3c(ccc4nc5c6cccnc6c6ncccc6c5nc43)c(Br)c2c1
InChIInChI=1S/C27H16BrN5O/c1-2-34-14-7-9-19-18(13-14)21(28)15-8-10-20-27(24(15)31-19)33-26-17-6-4-12-30-23(17)22-16(25(26)32-20)5-3-11-29-22/h3-13H,2H2,1H3
InChIKeyDLYWBJDLOGBQJG-UHFFFAOYSA-N
XLogP6.74
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene?
The IUPAC name of 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene (CID 132580803) is 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene.
What is the SMILES notation for 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene?
The canonical SMILES for 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene is CCOc1ccc2nc3c(ccc4nc5c6cccnc6c6ncccc6c5nc43)c(Br)c2c1.
What is the InChIKey of 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene?
The InChIKey is DLYWBJDLOGBQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN5O/c1-2-34-14-7-9-19-18(13-14)21(28)15-8-10-20-27(24(15)31-19)33-26-17-6-4-12-30-23(17)22-16(25(26)32-20)5-3-11-29-22/h3-13H,2H2,1H3.
What are the key properties of 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene?
12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene has a molecular weight of 506.36 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene is sourced from PubChem (CID 132580803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).