13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene

C48H34N4 — CID 90231671

About 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene

13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene (PubChem CID 90231671) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene.

Molecular Properties

• Compound Name: 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene
• PubChem CID: 90231671
• Molecular Formula: C48H34N4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.28
• IUPAC Name: 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc5c6c(nc(-c7ccccc7)n6-c6ccccc6)n(-c6ccccc6)c5cc43)cc21
• InChI: InChI=1S/C48H34N4/c1-48(2)40-24-14-12-22-35(40)36-27-26-34(28-41(36)48)50-42-25-15-13-23-37(42)38-29-39-44(30-43(38)50)51(32-18-8-4-9-19-32)47-45(39)52(33-20-10-5-11-21-33)46(49-47)31-16-6-3-7-17-31/h3-30H,1-2H3
• InChIKey: PXXMPGJHMHEXRP-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 27.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene?

The IUPAC name of 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene (CID 90231671) is 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene.

What is the SMILES notation for 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene?

The canonical SMILES for 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc5c6c(nc(-c7ccccc7)n6-c6ccccc6)n(-c6ccccc6)c5cc43)cc21.

What is the InChIKey of 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene?

The InChIKey is PXXMPGJHMHEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-48(2)40-24-14-12-22-35(40)36-27-26-34(28-41(36)48)50-42-25-15-13-23-37(42)38-29-39-44(30-43(38)50)51(32-18-8-4-9-19-32)47-45(39)52(33-20-10-5-11-21-33)46(49-47)31-16-6-3-7-17-31/h3-30H,1-2H3.

What are the key properties of 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene?

13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene has a molecular weight of 666.83 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene is sourced from PubChem (CID 90231671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).