5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine

C60H41N5 — CID 144906978

About 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine

5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine (PubChem CID 144906978) has the molecular formula C60H41N5 and a molecular weight of 832.02 g/mol. Its IUPAC name is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine
• PubChem CID: 144906978
• Molecular Formula: C60H41N5
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.34
• IUPAC Name: 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine
• SMILES: C=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)c1cc3cc4c5ccccc5c5ccccc5n4c3cc1n2-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C60H41N5/c1-3-19-44(4-2)63(45-25-12-7-13-26-45)47-32-33-56-52(37-47)51-35-43-36-58-50-30-15-14-28-48(50)49-29-16-17-31-55(49)65(58)57(43)39-59(51)64(56)46-27-18-24-42(34-46)60-61-53(40-20-8-5-9-21-40)38-54(62-60)41-22-10-6-11-23-41/h3-39H,1-2H2/b44-19+
• InChIKey: ZTQJYWHEPAXEFK-CZICJZSCSA-N
• XLogP: 15.68
• TPSA: 38.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine?

The IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine (CID 144906978) is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine.

What is the SMILES notation for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine?

The canonical SMILES for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine is C=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)c1cc3cc4c5ccccc5c5ccccc5n4c3cc1n2-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine?

The InChIKey is ZTQJYWHEPAXEFK-CZICJZSCSA-N. The full InChI is InChI=1S/C60H41N5/c1-3-19-44(4-2)63(45-25-12-7-13-26-45)47-32-33-56-52(37-47)51-35-43-36-58-50-30-15-14-28-48(50)49-29-16-17-31-55(49)65(58)57(43)39-59(51)64(56)46-27-18-24-42(34-46)60-61-53(40-20-8-5-9-21-40)38-54(62-60)41-22-10-6-11-23-41/h3-39H,1-2H2/b44-19+.

What are the key properties of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine?

5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine has a molecular weight of 832.02 g/mol, XLogP of 15.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenyl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaen-9-amine is sourced from PubChem (CID 144906978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).