6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one

C31H21N3O — CID 168933424

IUPAC6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one
SMILESO=c1[nH]c2c3c(ccc2c2ccc4[nH]c5ccccc5c4c12)N(c1ccccc1)C1C=CC=CC31
InChIInChI=1S/C31H21N3O/c35-31-29-19(14-16-24-27(29)21-10-4-6-12-23(21)32-24)20-15-17-26-28(30(20)33-31)22-11-5-7-13-25(22)34(26)18-8-2-1-3-9-18/h1-17,22,25,32H,(H,33,35)
InChIKeyBSZTUFQJZGZKKV-UHFFFAOYSA-N
MW451.53 g/mol
LogP7.05
Rot. Bonds1

About 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one

6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one (PubChem CID 168933424) has the molecular formula C31H21N3O and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one.

Molecular Properties

Compound Name6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one
PubChem CID168933424
Molecular FormulaC31H21N3O
Molecular Weight451.53 g/mol
Exact Mass451.17
IUPAC Name6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one
SMILESO=c1[nH]c2c3c(ccc2c2ccc4[nH]c5ccccc5c4c12)N(c1ccccc1)C1C=CC=CC31
InChIInChI=1S/C31H21N3O/c35-31-29-19(14-16-24-27(29)21-10-4-6-12-23(21)32-24)20-15-17-26-28(30(20)33-31)22-11-5-7-13-25(22)34(26)18-8-2-1-3-9-18/h1-17,22,25,32H,(H,33,35)
InChIKeyBSZTUFQJZGZKKV-UHFFFAOYSA-N
XLogP7.05
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one?
The IUPAC name of 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one (CID 168933424) is 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one.
What is the SMILES notation for 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one?
The canonical SMILES for 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one is O=c1[nH]c2c3c(ccc2c2ccc4[nH]c5ccccc5c4c12)N(c1ccccc1)C1C=CC=CC31.
What is the InChIKey of 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one?
The InChIKey is BSZTUFQJZGZKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O/c35-31-29-19(14-16-24-27(29)21-10-4-6-12-23(21)32-24)20-15-17-26-28(30(20)33-31)22-11-5-7-13-25(22)34(26)18-8-2-1-3-9-18/h1-17,22,25,32H,(H,33,35).
What are the key properties of 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one?
6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one has a molecular weight of 451.53 g/mol, XLogP of 7.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one is sourced from PubChem (CID 168933424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).