4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline

C42H30N2 — CID 89341674

About 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline

4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline (PubChem CID 89341674) has the molecular formula C42H30N2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
• PubChem CID: 89341674
• Molecular Formula: C42H30N2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
• SMILES: CCn1c2ccccc2c2cc3ccc4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc(c3c45)c21
• InChI: InChI=1S/C42H30N2/c1-2-43-39-16-10-9-15-35(39)38-27-30-18-17-29-21-24-34(36-25-26-37(42(38)43)41(30)40(29)36)28-19-22-33(23-20-28)44(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-27H,2H2,1H3
• InChIKey: HPAODJJJWRODEH-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline (CID 89341674) is 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline is CCn1c2ccccc2c2cc3ccc4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc(c3c45)c21.

What is the InChIKey of 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline?

The InChIKey is HPAODJJJWRODEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2/c1-2-43-39-16-10-9-15-35(39)38-27-30-18-17-29-21-24-34(36-25-26-37(42(38)43)41(30)40(29)36)28-19-22-33(23-20-28)44(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-27H,2H2,1H3.

What are the key properties of 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline?

4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline has a molecular weight of 562.72 g/mol, XLogP of 11.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline is sourced from PubChem (CID 89341674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).