N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine

C41H33N — CID 121431454

About N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine

N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine (PubChem CID 121431454) has the molecular formula C41H33N and a molecular weight of 539.72 g/mol. Its IUPAC name is N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine
• PubChem CID: 121431454
• Molecular Formula: C41H33N
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine
• SMILES: CCc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C(C)(C)c2c-4c3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C41H33N/c1-4-27-18-21-31(22-19-27)42(30-12-6-5-7-13-30)32-23-20-28-25-37-38(26-29(28)24-32)41(2,3)40-36-17-11-9-15-34(36)33-14-8-10-16-35(33)39(37)40/h5-26H,4H2,1-3H3
• InChIKey: ILUHPLADQNZQFX-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine?

The IUPAC name of N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine (CID 121431454) is N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine.

What is the SMILES notation for N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine?

The canonical SMILES for N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine is CCc1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C(C)(C)c2c-4c3ccccc3c3ccccc23)cc1.

What is the InChIKey of N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine?

The InChIKey is ILUHPLADQNZQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N/c1-4-27-18-21-31(22-19-27)42(30-12-6-5-7-13-30)32-23-20-28-25-37-38(26-29(28)24-32)41(2,3)40-36-17-11-9-15-34(36)33-14-8-10-16-35(33)39(37)40/h5-26H,4H2,1-3H3.

What are the key properties of N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine?

N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine has a molecular weight of 539.72 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine is sourced from PubChem (CID 121431454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).