4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline

C39H25N3 — CID 89309441

About 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline

4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline (PubChem CID 89309441) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline
• PubChem CID: 89309441
• Molecular Formula: C39H25N3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-n3c4ccncc4c4c5ccc6cccc7ccc(cc43)c5c76)cc2)cc1
• InChI: InChI=1S/C39H25N3/c1-3-10-29(11-4-1)41(30-12-5-2-6-13-30)31-17-19-32(20-18-31)42-35-22-23-40-25-34(35)39-33-21-16-27-9-7-8-26-14-15-28(24-36(39)42)38(33)37(26)27/h1-25H
• InChIKey: YPZBXGPNVJSJLM-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline (CID 89309441) is 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-n3c4ccncc4c4c5ccc6cccc7ccc(cc43)c5c76)cc2)cc1.

What is the InChIKey of 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline?

The InChIKey is YPZBXGPNVJSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-10-29(11-4-1)41(30-12-5-2-6-13-30)31-17-19-32(20-18-31)42-35-22-23-40-25-34(35)39-33-21-16-27-9-7-8-26-14-15-28(24-36(39)42)38(33)37(26)27/h1-25H.

What are the key properties of 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline?

4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline has a molecular weight of 535.65 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-9-yl)-N,N-diphenylaniline is sourced from PubChem (CID 89309441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).