6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C46H36N2 — CID 154591787

About 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 154591787) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

• Compound Name: 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
• PubChem CID: 154591787
• Molecular Formula: C46H36N2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.29
• IUPAC Name: 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
• SMILES: Cc1nc2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3c(C)nc4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc1c4c23
• InChI: InChI=1S/C46H36N2/c1-25-35-19-29(27-15-17-33-31-11-7-9-13-37(31)45(3,4)39(33)21-27)24-42-43(35)44-36(26(2)48-42)20-30(23-41(44)47-25)28-16-18-34-32-12-8-10-14-38(32)46(5,6)40(34)22-28/h7-24H,1-6H3
• InChIKey: CQLGMZATSCVHJO-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

The IUPAC name of 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 154591787) is 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

What is the SMILES notation for 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

The canonical SMILES for 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is Cc1nc2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3c(C)nc4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc1c4c23.

What is the InChIKey of 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

The InChIKey is CQLGMZATSCVHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2/c1-25-35-19-29(27-15-17-33-31-11-7-9-13-37(31)45(3,4)39(33)21-27)24-42-43(35)44-36(26(2)48-42)20-30(23-41(44)47-25)28-16-18-34-32-12-8-10-14-38(32)46(5,6)40(34)22-28/h7-24H,1-6H3.

What are the key properties of 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 616.81 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 154591787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).