9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene

C44H27N — CID 129299053

About 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene

9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene (PubChem CID 129299053) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 129299053
• Molecular Formula: C44H27N
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.21
• IUPAC Name: 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1cc(-c2cccc3ccccc23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4ccccc4c32)c1
• InChI: InChI=1S/C44H27N/c1-2-17-31-28(13-1)14-12-25-32(31)29-15-11-16-30(27-29)45-40-26-10-9-24-39(40)43-42-36-21-6-4-19-34(36)33-18-3-5-20-35(33)41(42)37-22-7-8-23-38(37)44(43)45/h1-27H
• InChIKey: FUOURNRCSVGDMT-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	12.22
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 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene (CID 129299053) is 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene is c1cc(-c2cccc3ccccc23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4ccccc4c32)c1.

What is the InChIKey of 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is FUOURNRCSVGDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-2-17-31-28(13-1)14-12-25-32(31)29-15-11-16-30(27-29)45-40-26-10-9-24-39(40)43-42-36-21-6-4-19-34(36)33-18-3-5-20-35(33)41(42)37-22-7-8-23-38(37)44(43)45/h1-27H.

What are the key properties of 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene?

9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 569.71 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 129299053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).