N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline

C45H31NO — CID 144969519

About N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline

N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline (PubChem CID 144969519) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline
• PubChem CID: 144969519
• Molecular Formula: C45H31NO
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline
• SMILES: C1=CCc2c(oc3c2ccc2ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)ccc4c23)C=C1
• InChI: InChI=1S/C45H31NO/c1-4-10-31(11-5-1)32-18-24-38(25-19-32)46(37-12-6-2-7-13-37)39-26-20-33(21-27-39)35-23-28-40-36(30-35)17-16-34-22-29-42-41-14-8-3-9-15-43(41)47-45(42)44(34)40/h1-13,15-30H,14H2
• InChIKey: OZTDKMJTHFLAJR-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	12.67
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 N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline (CID 144969519) is N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline is C1=CCc2c(oc3c2ccc2ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)ccc4c23)C=C1.

What is the InChIKey of N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline?

The InChIKey is OZTDKMJTHFLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-4-10-31(11-5-1)32-18-24-38(25-19-32)46(37-12-6-2-7-13-37)39-26-20-33(21-27-39)35-23-28-40-36(30-35)17-16-34-22-29-42-41-14-8-3-9-15-43(41)47-45(42)44(34)40/h1-13,15-30H,14H2.

What are the key properties of N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline?

N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 601.75 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(22-oxapentacyclo[12.8.0.02,11.03,8.015,21]docosa-1(14),2(11),3(8),4,6,9,12,15(21),17,19-decaen-6-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 144969519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).