23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine

C38H28N2 — CID 89417765

About 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine

23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine (PubChem CID 89417765) has the molecular formula C38H28N2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine.

Molecular Properties

• Compound Name: 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
• PubChem CID: 89417765
• Molecular Formula: C38H28N2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.23
• IUPAC Name: 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
• SMILES: CCn1c2ccccc2c2cc3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4ccccc4c3cc21
• InChI: InChI=1S/C38H28N2/c1-2-39-37-20-12-11-19-32(37)36-24-34-31-22-21-28(40(26-13-5-3-6-14-26)27-15-7-4-8-16-27)23-33(31)29-17-9-10-18-30(29)35(34)25-38(36)39/h3-25H,2H2,1H3
• InChIKey: KGJOYESDBWMCNC-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	10.74
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 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?

The IUPAC name of 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine (CID 89417765) is 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine.

What is the SMILES notation for 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?

The canonical SMILES for 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine is CCn1c2ccccc2c2cc3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4ccccc4c3cc21.

What is the InChIKey of 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?

The InChIKey is KGJOYESDBWMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2/c1-2-39-37-20-12-11-19-32(37)36-24-34-31-22-21-28(40(26-13-5-3-6-14-26)27-15-7-4-8-16-27)23-33(31)29-17-9-10-18-30(29)35(34)25-38(36)39/h3-25H,2H2,1H3.

What are the key properties of 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?

23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine has a molecular weight of 512.66 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine is sourced from PubChem (CID 89417765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).