12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane

C61H48N6 — CID 144906946

About 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane

12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane (PubChem CID 144906946) has the molecular formula C61H48N6 and a molecular weight of 865.10 g/mol. Its IUPAC name is 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane.

Molecular Properties

• Compound Name: 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane
• PubChem CID: 144906946
• Molecular Formula: C61H48N6
• Molecular Weight: 865.10 g/mol
• Exact Mass: 864.39
• IUPAC Name: 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane
• SMILES: C1=CC(C2N=C(c3ccccc3)N=C(c3cccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)N2)=CCC1.CC
• InChI: InChI=1S/C59H42N6.C2H6/c1-5-18-39(19-6-1)57-60-58(40-20-7-2-8-21-40)62-59(61-57)41-22-17-27-44(36-41)64-53-34-32-45(63(42-23-9-3-10-24-42)43-25-11-4-12-26-43)37-50(53)49-33-35-54-51(56(49)64)38-55-48-30-14-13-28-46(48)47-29-15-16-31-52(47)65(54)55;1-2/h1,3-7,9-38,58H,2,8H2,(H,60,61,62);1-2H3
• InChIKey: KSALJEBMOBZUNY-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.10
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane?

The IUPAC name of 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane (CID 144906946) is 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane.

What is the SMILES notation for 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane?

The canonical SMILES for 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane is C1=CC(C2N=C(c3ccccc3)N=C(c3cccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)N2)=CCC1.CC.

What is the InChIKey of 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane?

The InChIKey is KSALJEBMOBZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N6.C2H6/c1-5-18-39(19-6-1)57-60-58(40-20-7-2-8-21-40)62-59(61-57)41-22-17-27-44(36-41)64-53-34-32-45(63(42-23-9-3-10-24-42)43-25-11-4-12-26-43)37-50(53)49-33-35-54-51(56(49)64)38-55-48-30-14-13-28-46(48)47-29-15-16-31-52(47)65(54)55;1-2/h1,3-7,9-38,58H,2,8H2,(H,60,61,62);1-2H3.

What are the key properties of 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane?

12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane has a molecular weight of 865.10 g/mol, XLogP of 15.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-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;ethane is sourced from PubChem (CID 144906946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).