12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine

C78H66F2N2 — CID 162698395

About 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine

12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine (PubChem CID 162698395) has the molecular formula C78H66F2N2 and a molecular weight of 1069.40 g/mol. Its IUPAC name is 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine.

Molecular Properties

• Compound Name: 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine
• PubChem CID: 162698395
• Molecular Formula: C78H66F2N2
• Molecular Weight: 1069.40 g/mol
• Exact Mass: 1068.52
• IUPAC Name: 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine
• SMILES: Cc1ccccc1N(c1ccc(-c2ccc(F)cc2)cc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2c1C1(c3cc(N(c4ccc(-c5ccc(F)cc5)cc4)c4ccccc4C)c4c(c3-2)-c2ccccc2C4(C)C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C78H66F2N2/c1-46-13-7-11-17-68(46)81(58-31-23-52(24-32-58)50-19-27-56(79)28-20-50)60-35-36-61-62-37-38-64-71-67(78(74(64)73(62)77(5,6)66(61)44-60)54-40-48-39-49(42-54)43-55(78)41-48)45-70(75-72(71)63-15-9-10-16-65(63)76(75,3)4)82(69-18-12-8-14-47(69)2)59-33-25-53(26-34-59)51-21-29-57(80)30-22-51/h7-38,44-45,48-49,54-55H,39-43H2,1-6H3
• InChIKey: ZKWDROWJWYLAOM-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.40
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine?

The IUPAC name of 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine (CID 162698395) is 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine.

What is the SMILES notation for 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine?

The canonical SMILES for 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine is Cc1ccccc1N(c1ccc(-c2ccc(F)cc2)cc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2c1C1(c3cc(N(c4ccc(-c5ccc(F)cc5)cc4)c4ccccc4C)c4c(c3-2)-c2ccccc2C4(C)C)C2CC3CC(C2)CC1C3.

What is the InChIKey of 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine?

The InChIKey is ZKWDROWJWYLAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66F2N2/c1-46-13-7-11-17-68(46)81(58-31-23-52(24-32-58)50-19-27-56(79)28-20-50)60-35-36-61-62-37-38-64-71-67(78(74(64)73(62)77(5,6)66(61)44-60)54-40-48-39-49(42-54)43-55(78)41-48)45-70(75-72(71)63-15-9-10-16-65(63)76(75,3)4)82(69-18-12-8-14-47(69)2)59-33-25-53(26-34-59)51-21-29-57(80)30-22-51/h7-38,44-45,48-49,54-55H,39-43H2,1-6H3.

What are the key properties of 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine?

12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine has a molecular weight of 1069.40 g/mol, XLogP of 21.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine is sourced from PubChem (CID 162698395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).