4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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

C46H30N2 — CID 89341595

About 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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-(2,3,4,5,6-pentadeuteriophenyl)-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 89341595) has the molecular formula C46H30N2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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-(2,3,4,5,6-pentadeuteriophenyl)-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: 89341595
• Molecular Formula: C46H30N2
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.27
• IUPAC Name: 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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: [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc4ccc5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6ccc(c4c56)c32)c([2H])c1[2H]
• InChI: InChI=1S/C46H30N2/c1-4-12-34(13-5-1)47(35-14-6-2-7-15-35)37-25-22-31(23-26-37)38-27-24-32-20-21-33-30-42-39-18-10-11-19-43(39)48(36-16-8-3-9-17-36)46(42)41-29-28-40(38)44(32)45(33)41/h1-30H/i3D,8D,9D,16D,17D
• InChIKey: OMVCNNHLHPNZAZ-VRDWFHIRSA-N
• XLogP: 12.82
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	12.82
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-(2,3,4,5,6-pentadeuteriophenyl)-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-(2,3,4,5,6-pentadeuteriophenyl)-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 89341595) is 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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-(2,3,4,5,6-pentadeuteriophenyl)-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-(2,3,4,5,6-pentadeuteriophenyl)-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 [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc4ccc5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6ccc(c4c56)c32)c([2H])c1[2H].

What is the InChIKey of 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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 OMVCNNHLHPNZAZ-VRDWFHIRSA-N. The full InChI is InChI=1S/C46H30N2/c1-4-12-34(13-5-1)47(35-14-6-2-7-15-35)37-25-22-31(23-26-37)38-27-24-32-20-21-33-30-42-39-18-10-11-19-43(39)48(36-16-8-3-9-17-36)46(42)41-29-28-40(38)44(32)45(33)41/h1-30H/i3D,8D,9D,16D,17D.

What are the key properties of 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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-(2,3,4,5,6-pentadeuteriophenyl)-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 615.79 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,3,4,5,6-pentadeuteriophenyl)-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 89341595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).