14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione

C28H10Br2N2O2 — CID 78070147

IUPAC14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione
SMILESO=c1c2ccccc2c2nc3c(Br)cc4c(=O)c5ccccc5c5nc6c(Br)cc1c2c6c3c45
InChIInChI=1S/C28H10Br2N2O2/c29-17-10-16-20-22-21-19-15(27(33)13-7-3-1-5-11(13)23(19)31-25(17)22)9-18(30)26(21)32-24(20)12-6-2-4-8-14(12)28(16)34/h1-10H
InChIKeyGJIYHNBQAHAMSB-UHFFFAOYSA-N
MW566.21 g/mol
LogP7.11
Rot. Bonds

About 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione

14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione (PubChem CID 78070147) has the molecular formula C28H10Br2N2O2 and a molecular weight of 566.21 g/mol. Its IUPAC name is 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione.

Molecular Properties

Compound Name14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione
PubChem CID78070147
Molecular FormulaC28H10Br2N2O2
Molecular Weight566.21 g/mol
Exact Mass563.91
IUPAC Name14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione
SMILESO=c1c2ccccc2c2nc3c(Br)cc4c(=O)c5ccccc5c5nc6c(Br)cc1c2c6c3c45
InChIInChI=1S/C28H10Br2N2O2/c29-17-10-16-20-22-21-19-15(27(33)13-7-3-1-5-11(13)23(19)31-25(17)22)9-18(30)26(21)32-24(20)12-6-2-4-8-14(12)28(16)34/h1-10H
InChIKeyGJIYHNBQAHAMSB-UHFFFAOYSA-N
XLogP7.11
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.21
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione?
The IUPAC name of 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione (CID 78070147) is 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione.
What is the SMILES notation for 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione?
The canonical SMILES for 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione is O=c1c2ccccc2c2nc3c(Br)cc4c(=O)c5ccccc5c5nc6c(Br)cc1c2c6c3c45.
What is the InChIKey of 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione?
The InChIKey is GJIYHNBQAHAMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10Br2N2O2/c29-17-10-16-20-22-21-19-15(27(33)13-7-3-1-5-11(13)23(19)31-25(17)22)9-18(30)26(21)32-24(20)12-6-2-4-8-14(12)28(16)34/h1-10H.
What are the key properties of 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione?
14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione has a molecular weight of 566.21 g/mol, XLogP of 7.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,27-dibromo-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2,4(30),5,7,9,12,14,16,18,20,22,25,27-tetradecaene-11,24-dione is sourced from PubChem (CID 78070147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).