2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine

C54H72F2N2 — CID 163784101

About 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine

2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine (PubChem CID 163784101) has the molecular formula C54H72F2N2 and a molecular weight of 787.18 g/mol. Its IUPAC name is 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine.

Molecular Properties

• Compound Name: 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
• PubChem CID: 163784101
• Molecular Formula: C54H72F2N2
• Molecular Weight: 787.18 g/mol
• Exact Mass: 786.57
• IUPAC Name: 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
• SMILES: CC1CC(N(C2=CCC(F)CC2)C2C=CC3CCCCC3C2)=C2C=C3C4=C(CCC3(C)C)CC(N(C3=CCC5CCCCC5=C3)C3CCC(F)CC3)C3C=CC1C2C43
• InChI: InChI=1S/C54H72F2N2/c1-33-28-49(57(41-20-14-39(55)15-21-41)43-18-12-34-8-4-6-10-36(34)29-43)47-32-48-51-38(26-27-54(48,2)3)31-50(46-25-24-45(33)52(47)53(46)51)58(42-22-16-40(56)17-23-42)44-19-13-35-9-5-7-11-37(35)30-44/h12,18-20,24-25,30,32-36,39-40,42-43,45-46,50,52-53H,4-11,13-17,21-23,26-29,31H2,1-3H3
• InChIKey: MRAZAOSFWHSIIM-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.18
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

The IUPAC name of 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine (CID 163784101) is 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine.

What is the SMILES notation for 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

The canonical SMILES for 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine is CC1CC(N(C2=CCC(F)CC2)C2C=CC3CCCCC3C2)=C2C=C3C4=C(CCC3(C)C)CC(N(C3=CCC5CCCCC5=C3)C3CCC(F)CC3)C3C=CC1C2C43.

What is the InChIKey of 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

The InChIKey is MRAZAOSFWHSIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72F2N2/c1-33-28-49(57(41-20-14-39(55)15-21-41)43-18-12-34-8-4-6-10-36(34)29-43)47-32-48-51-38(26-27-54(48,2)3)31-50(46-25-24-45(33)52(47)53(46)51)58(42-22-16-40(56)17-23-42)44-19-13-35-9-5-7-11-37(35)30-44/h12,18-20,24-25,30,32-36,39-40,42-43,45-46,50,52-53H,4-11,13-17,21-23,26-29,31H2,1-3H3.

What are the key properties of 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine?

2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine has a molecular weight of 787.18 g/mol, XLogP of 13.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine is sourced from PubChem (CID 163784101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).