4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline

C42H27NO — CID 167121476

About 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline

4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline (PubChem CID 167121476) has the molecular formula C42H27NO and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline
• PubChem CID: 167121476
• Molecular Formula: C42H27NO
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)cc1
• InChI: InChI=1S/C42H27NO/c1-3-11-30(12-4-1)43(31-13-5-2-6-14-31)32-22-19-28(20-23-32)29-21-24-34-33-15-7-8-16-35(33)41-36(38(34)27-29)25-26-40-42(41)37-17-9-10-18-39(37)44-40/h1-27H
• InChIKey: PYSKSBSBHRGYDH-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	12.18
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-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline (CID 167121476) is 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)cc1.

What is the InChIKey of 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline?

The InChIKey is PYSKSBSBHRGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO/c1-3-11-30(12-4-1)43(31-13-5-2-6-14-31)32-22-19-28(20-23-32)29-21-24-34-33-15-7-8-16-35(33)41-36(38(34)27-29)25-26-40-42(41)37-17-9-10-18-39(37)44-40/h1-27H.

What are the key properties of 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline?

4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline has a molecular weight of 561.68 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline is sourced from PubChem (CID 167121476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).