12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine

C60H39N5 — CID 118331094

About 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine

12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine (PubChem CID 118331094) has the molecular formula C60H39N5 and a molecular weight of 830.01 g/mol. Its IUPAC name is 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine
• PubChem CID: 118331094
• Molecular Formula: C60H39N5
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.32
• IUPAC Name: 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)n2)cc1
• InChI: InChI=1S/C60H39N5/c1-5-18-40(19-6-1)53-39-54(41-20-7-2-8-21-41)62-60(61-53)42-22-17-27-45(36-42)64-56-34-32-46(63(43-23-9-3-10-24-43)44-25-11-4-12-26-44)37-51(56)50-33-35-57-52(59(50)64)38-58-49-30-14-13-28-47(49)48-29-15-16-31-55(48)65(57)58/h1-39H
• InChIKey: ZWEDDULOQOSRTO-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 38.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine?

The IUPAC name of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine (CID 118331094) is 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine.

What is the SMILES notation for 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine?

The canonical SMILES for 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)n2)cc1.

What is the InChIKey of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine?

The InChIKey is ZWEDDULOQOSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5/c1-5-18-40(19-6-1)53-39-54(41-20-7-2-8-21-41)62-60(61-53)42-22-17-27-45(36-42)64-56-34-32-46(63(43-23-9-3-10-24-43)44-25-11-4-12-26-44)37-51(56)50-33-35-57-52(59(50)64)38-58-49-30-14-13-28-47(49)48-29-15-16-31-55(48)65(57)58/h1-39H.

What are the key properties of 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine?

12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine has a molecular weight of 830.01 g/mol, XLogP of 15.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenyl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-8-amine is sourced from PubChem (CID 118331094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).