15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one

C55H35N3O — CID 168933457

About 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one

15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one (PubChem CID 168933457) has the molecular formula C55H35N3O and a molecular weight of 753.91 g/mol. Its IUPAC name is 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one.

Molecular Properties

• Compound Name: 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
• PubChem CID: 168933457
• Molecular Formula: C55H35N3O
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.28
• IUPAC Name: 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
• SMILES: O=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C55H35N3O/c59-55-49-34-52-46(43-20-10-12-22-50(43)56(52)40-16-6-2-7-17-40)32-45(49)48-33-47-44-21-11-13-23-51(44)57(53(47)35-54(48)58(55)41-18-8-3-9-19-41)42-30-28-39(29-31-42)38-26-24-37(25-27-38)36-14-4-1-5-15-36/h1-35H
• InChIKey: ZDQRFTFUMGQZNC-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 31.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?

The IUPAC name of 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one (CID 168933457) is 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one.

What is the SMILES notation for 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?

The canonical SMILES for 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one is O=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?

The InChIKey is ZDQRFTFUMGQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3O/c59-55-49-34-52-46(43-20-10-12-22-50(43)56(52)40-16-6-2-7-17-40)32-45(49)48-33-47-44-21-11-13-23-51(44)57(53(47)35-54(48)58(55)41-18-8-3-9-19-41)42-30-28-39(29-31-42)38-26-24-37(25-27-38)36-14-4-1-5-15-36/h1-35H.

What are the key properties of 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?

15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one has a molecular weight of 753.91 g/mol, XLogP of 13.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one is sourced from PubChem (CID 168933457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).