5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C59H42N2S — CID 121296033

About 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 121296033) has the molecular formula C59H42N2S and a molecular weight of 811.07 g/mol. Its IUPAC name is 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

• Compound Name: 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• PubChem CID: 121296033
• Molecular Formula: C59H42N2S
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.31
• IUPAC Name: 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• SMILES: CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4ccccc4)cc35)c3ccccc3-c3ccccc3)ccc21
• InChI: InChI=1S/C59H42N2S/c1-59(2)53-26-14-12-24-47(53)51-37-44(32-34-54(51)59)61(55-27-15-13-23-46(55)39-17-6-3-7-18-39)45-31-33-48-52-35-40-29-30-43(60(41-19-8-4-9-20-41)42-21-10-5-11-22-42)36-50(40)49-25-16-28-56(58(49)52)62-57(48)38-45/h3-38H,1-2H3
• InChIKey: VVDBBFGGMMWFEM-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	17.04
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 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 121296033) is 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4ccccc4)cc35)c3ccccc3-c3ccccc3)ccc21.

What is the InChIKey of 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is VVDBBFGGMMWFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2S/c1-59(2)53-26-14-12-24-47(53)51-37-44(32-34-54(51)59)61(55-27-15-13-23-46(55)39-17-6-3-7-18-39)45-31-33-48-52-35-40-29-30-43(60(41-19-8-4-9-20-41)42-21-10-5-11-22-42)36-50(40)49-25-16-28-56(58(49)52)62-57(48)38-45/h3-38H,1-2H3.

What are the key properties of 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 811.07 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 121296033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).