13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene

C37H25N3 — CID 71229717

About 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene

13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene (PubChem CID 71229717) has the molecular formula C37H25N3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
• PubChem CID: 71229717
• Molecular Formula: C37H25N3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.20
• IUPAC Name: 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc6cccnc6c5c5nc6ccccc6n5c4c3)cc21
• InChI: InChI=1S/C37H25N3/c1-37(2)29-10-4-3-9-25(29)26-16-14-23(20-30(26)37)24-15-17-27-28-18-13-22-8-7-19-38-35(22)34(28)36-39-31-11-5-6-12-32(31)40(36)33(27)21-24/h3-21H,1-2H3
• InChIKey: LTJLQEOAUNQXQS-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

The IUPAC name of 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene (CID 71229717) is 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene.

What is the SMILES notation for 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

The canonical SMILES for 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc6cccnc6c5c5nc6ccccc6n5c4c3)cc21.

What is the InChIKey of 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

The InChIKey is LTJLQEOAUNQXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3/c1-37(2)29-10-4-3-9-25(29)26-16-14-23(20-30(26)37)24-15-17-27-28-18-13-22-8-7-19-38-35(22)34(28)36-39-31-11-5-6-12-32(31)40(36)33(27)21-24/h3-21H,1-2H3.

What are the key properties of 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene has a molecular weight of 511.63 g/mol, XLogP of 9.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene is sourced from PubChem (CID 71229717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).