13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene

C61H37N5O — CID 162487052

About 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene

13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene (PubChem CID 162487052) has the molecular formula C61H37N5O and a molecular weight of 856.00 g/mol. Its IUPAC name is 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene.

Molecular Properties

• Compound Name: 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
• PubChem CID: 162487052
• Molecular Formula: C61H37N5O
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.30
• IUPAC Name: 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3c2ccc2c4ccc(Oc5ccc6c7cccc8c7n(c6c5)-c5ncccc5C8(c5ccccc5)c5ccccc5)cc4c4nc5ccccc5n4c23)cc1
• InChI: InChI=1S/C61H37N5O/c1-4-16-38(17-5-1)61(39-18-6-2-7-19-39)49-24-14-23-45-44-32-30-42(37-55(44)66(57(45)49)60-50(61)25-15-35-62-60)67-41-29-31-43-46-33-34-54-56(47-22-10-12-27-52(47)64(54)40-20-8-3-9-21-40)58(46)65-53-28-13-11-26-51(53)63-59(65)48(43)36-41/h1-37H
• InChIKey: FUWSXOZQBNMAPG-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 49.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
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 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?

The IUPAC name of 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene (CID 162487052) is 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene.

What is the SMILES notation for 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?

The canonical SMILES for 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4ccc(Oc5ccc6c7cccc8c7n(c6c5)-c5ncccc5C8(c5ccccc5)c5ccccc5)cc4c4nc5ccccc5n4c23)cc1.

What is the InChIKey of 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?

The InChIKey is FUWSXOZQBNMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O/c1-4-16-38(17-5-1)61(39-18-6-2-7-19-39)49-24-14-23-45-44-32-30-42(37-55(44)66(57(45)49)60-50(61)25-15-35-62-60)67-41-29-31-43-46-33-34-54-56(47-22-10-12-27-52(47)64(54)40-20-8-3-9-21-40)58(46)65-53-28-13-11-26-51(53)63-59(65)48(43)36-41/h1-37H.

What are the key properties of 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?

13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene has a molecular weight of 856.00 g/mol, XLogP of 14.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(13,13-diphenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 162487052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).