N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline

C58H36N4O2 — CID 163601234

About N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline

N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline (PubChem CID 163601234) has the molecular formula C58H36N4O2 and a molecular weight of 820.95 g/mol. Its IUPAC name is N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline
• PubChem CID: 163601234
• Molecular Formula: C58H36N4O2
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.28
• IUPAC Name: N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(C3=Nc4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)O3)c86)OC(c3ccc(N(c4ccccc4)c4ccccc4)cc3)=N7)cc2)cc1
• InChI: InChI=1S/C58H36N4O2/c1-5-13-39(14-6-1)61(40-15-7-2-8-16-40)43-25-21-37(22-26-43)57-59-49-33-29-45-46-30-34-50-56-52(36-32-48(54(46)56)47-31-35-51(63-57)55(49)53(45)47)64-58(60-50)38-23-27-44(28-24-38)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H
• InChIKey: GXVHHWGNRJPLQF-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 49.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline (CID 163601234) is N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(C3=Nc4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)O3)c86)OC(c3ccc(N(c4ccccc4)c4ccccc4)cc3)=N7)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline?

The InChIKey is GXVHHWGNRJPLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O2/c1-5-13-39(14-6-1)61(40-15-7-2-8-16-40)43-25-21-37(22-26-43)57-59-49-33-29-45-46-30-34-50-56-52(36-32-48(54(46)56)47-31-35-51(63-57)55(49)53(45)47)64-58(60-50)38-23-27-44(28-24-38)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H.

What are the key properties of N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline?

N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline has a molecular weight of 820.95 g/mol, XLogP of 15.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-6,19-dioxa-8,17-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaen-7-yl]aniline is sourced from PubChem (CID 163601234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).