25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene

C45H35N — CID 145276522

About 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene

25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene (PubChem CID 145276522) has the molecular formula C45H35N and a molecular weight of 589.78 g/mol. Its IUPAC name is 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene.

Molecular Properties

• Compound Name: 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene
• PubChem CID: 145276522
• Molecular Formula: C45H35N
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.28
• IUPAC Name: 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene
• SMILES: Cc1ccccc1.Cc1ccccc1-c1cc(-n2c3cc4ccccc4cc3c3c4ccccc4c4ccccc4c32)ccc1C
• InChI: InChI=1S/C38H27N.C7H8/c1-24-11-3-6-14-29(24)34-23-28(20-19-25(34)2)39-36-22-27-13-5-4-12-26(27)21-35(36)37-32-17-9-7-15-30(32)31-16-8-10-18-33(31)38(37)39;1-7-5-3-2-4-6-7/h3-23H,1-2H3;2-6H,1H3
• InChIKey: MQENCHPXMAWWNL-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	12.52
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-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene?

The IUPAC name of 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene (CID 145276522) is 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene.

What is the SMILES notation for 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene?

The canonical SMILES for 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene is Cc1ccccc1.Cc1ccccc1-c1cc(-n2c3cc4ccccc4cc3c3c4ccccc4c4ccccc4c32)ccc1C.

What is the InChIKey of 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene?

The InChIKey is MQENCHPXMAWWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N.C7H8/c1-24-11-3-6-14-29(24)34-23-28(20-19-25(34)2)39-36-22-27-13-5-4-12-26(27)21-35(36)37-32-17-9-7-15-30(32)31-16-8-10-18-33(31)38(37)39;1-7-5-3-2-4-6-7/h3-23H,1-2H3;2-6H,1H3.

What are the key properties of 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene?

25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene has a molecular weight of 589.78 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[4-methyl-3-(2-methylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;toluene is sourced from PubChem (CID 145276522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).