25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 121431529

About 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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

25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 121431529) has the molecular formula C41H33N and a molecular weight of 539.72 g/mol. Its IUPAC name is 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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: 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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: 121431529
• Molecular Formula: C41H33N
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.26
• IUPAC Name: 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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: Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)C(C)(C)c2c-4c3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C41H33N/c1-26-13-18-30(19-14-26)42(31-20-15-27(2)16-21-31)32-22-17-28-24-37-38(25-29(28)23-32)41(3,4)40-36-12-8-6-10-34(36)33-9-5-7-11-35(33)39(37)40/h5-25H,1-4H3
• InChIKey: YXPYEJQGXPLKEG-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	11.54
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 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 121431529) is 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc4c(cc3c2)C(C)(C)c2c-4c3ccccc3c3ccccc23)cc1.

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

What are the key properties of 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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?

25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 11.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[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 121431529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).