5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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

C77H56N2O2 — CID 118633431

About 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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 118633431) has the molecular formula C77H56N2O2 and a molecular weight of 1041.31 g/mol. Its IUPAC name is 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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: 118633431
• Molecular Formula: C77H56N2O2
• Molecular Weight: 1041.31 g/mol
• Exact Mass: 1040.43
• IUPAC Name: 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cccc5c3c-4cc3ccc(N(c4ccc6c(c4)C(C)(C)c4ccccc4-6)c4cccc6c4oc4ccccc46)cc35)c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C77H56N2O2/c1-75(2)62-25-11-7-18-50(62)52-37-34-47(42-65(52)75)78(68-28-16-23-58-55-20-9-13-30-70(55)80-73(58)68)46-33-32-45-40-61-54-39-36-49(44-67(54)77(5,6)64-27-15-22-57(72(61)64)60(45)41-46)79(69-29-17-24-59-56-21-10-14-31-71(56)81-74(59)69)48-35-38-53-51-19-8-12-26-63(51)76(3,4)66(53)43-48/h7-44H,1-6H3
• InChIKey: RCGQXZFTAJUYQW-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.31
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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 118633431) is 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cccc5c3c-4cc3ccc(N(c4ccc6c(c4)C(C)(C)c4ccccc4-6)c4cccc6c4oc4ccccc46)cc35)c3cccc4c3oc3ccccc34)cc21.

What is the InChIKey of 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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 RCGQXZFTAJUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56N2O2/c1-75(2)62-25-11-7-18-50(62)52-37-34-47(42-65(52)75)78(68-28-16-23-58-55-20-9-13-30-70(55)80-73(58)68)46-33-32-45-40-61-54-39-36-49(44-67(54)77(5,6)64-27-15-22-57(72(61)64)60(45)41-46)79(69-29-17-24-59-56-21-10-14-31-71(56)81-74(59)69)48-35-38-53-51-19-8-12-26-63(51)76(3,4)66(53)43-48/h7-44H,1-6H3.

What are the key properties of 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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 1041.31 g/mol, XLogP of 21.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[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 118633431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).