9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene

C40H25N — CID 135162915

About 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene

9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene (PubChem CID 135162915) has the molecular formula C40H25N and a molecular weight of 519.65 g/mol. Its IUPAC name is 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
• PubChem CID: 135162915
• Molecular Formula: C40H25N
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.20
• IUPAC Name: 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
• SMILES: c1ccc(-c2cc3c4ccccc4c4c(c5ccc6ccccc6c5n4-c4ccccc4)c3c3ccccc23)cc1
• InChI: InChI=1S/C40H25N/c1-3-13-26(14-4-1)35-25-36-31-20-10-12-22-33(31)40-38(37(36)32-21-11-9-19-30(32)35)34-24-23-27-15-7-8-18-29(27)39(34)41(40)28-16-5-2-6-17-28/h1-25H
• InChIKey: FGIUCOXWCVRVIY-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	11.06
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 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene (CID 135162915) is 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene is c1ccc(-c2cc3c4ccccc4c4c(c5ccc6ccccc6c5n4-c4ccccc4)c3c3ccccc23)cc1.

What is the InChIKey of 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?

The InChIKey is FGIUCOXWCVRVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N/c1-3-13-26(14-4-1)35-25-36-31-20-10-12-22-33(31)40-38(37(36)32-21-11-9-19-30(32)35)34-24-23-27-15-7-8-18-29(27)39(34)41(40)28-16-5-2-6-17-28/h1-25H.

What are the key properties of 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?

9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene has a molecular weight of 519.65 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 135162915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).