2-(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-phenyl-N-(3-phenylphenyl)aniline

C48H31NO — CID 167121663

About 2-(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-phenyl-N-(3-phenylphenyl)aniline

2-(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-phenyl-N-(3-phenylphenyl)aniline (PubChem CID 167121663) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is 2-(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-phenyl-N-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2-(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-phenyl-N-(3-phenylphenyl)aniline
• PubChem CID: 167121663
• Molecular Formula: C48H31NO
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.24
• IUPAC Name: 2-(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-phenyl-N-(3-phenylphenyl)aniline
• SMILES: c1ccc(-c2cccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c2)cc1
• InChI: InChI=1S/C48H31NO/c1-3-14-32(15-4-1)33-16-13-19-36(30-33)49(35-17-5-2-6-18-35)44-24-11-9-20-37(44)34-26-27-39-38-21-7-8-22-40(38)47-41(43(39)31-34)28-29-46-48(47)42-23-10-12-25-45(42)50-46/h1-31H
• InChIKey: XRNIRNIDIUMSGK-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	13.85
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 2-(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-phenyl-N-(3-phenylphenyl)aniline?

The IUPAC name of 2-(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-phenyl-N-(3-phenylphenyl)aniline (CID 167121663) is 2-(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-phenyl-N-(3-phenylphenyl)aniline.

What is the SMILES notation for 2-(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-phenyl-N-(3-phenylphenyl)aniline?

The canonical SMILES for 2-(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-phenyl-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c2)cc1.

What is the InChIKey of 2-(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-phenyl-N-(3-phenylphenyl)aniline?

The InChIKey is XRNIRNIDIUMSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-14-32(15-4-1)33-16-13-19-36(30-33)49(35-17-5-2-6-18-35)44-24-11-9-20-37(44)34-26-27-39-38-21-7-8-22-40(38)47-41(43(39)31-34)28-29-46-48(47)42-23-10-12-25-45(42)50-46/h1-31H.

What are the key properties of 2-(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-phenyl-N-(3-phenylphenyl)aniline?

2-(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-phenyl-N-(3-phenylphenyl)aniline has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-phenyl-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 167121663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).