7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine

C65H43F6N3O2 — CID 163674516

About 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine

7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine (PubChem CID 163674516) has the molecular formula C65H43F6N3O2 and a molecular weight of 1012.07 g/mol. Its IUPAC name is 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine
• PubChem CID: 163674516
• Molecular Formula: C65H43F6N3O2
• Molecular Weight: 1012.07 g/mol
• Exact Mass: 1011.33
• IUPAC Name: 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine
• SMILES: CC1=CCC(N(c2ccc(OC(F)(F)F)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(C)cc5)c5ccc(OC(F)(F)F)cc5)ccc4-3)c3ccccc3-c3c2ccc2c4cccc5c6ccccc6n(c32)c54)C=C1
• InChI: InChI=1S/C65H43F6N3O2/c1-38-14-18-40(19-15-38)72(42-22-28-46(29-23-42)75-64(66,67)68)44-26-32-48-49-33-27-45(73(41-20-16-39(2)17-21-41)43-24-30-47(31-25-43)76-65(69,70)71)37-58(49)63(57(48)36-44)55-12-5-3-9-54(55)60-56(63)35-34-53-52-11-7-10-51-50-8-4-6-13-59(50)74(61(51)52)62(53)60/h3-20,22-37,41H,21H2,1-2H3
• InChIKey: JFMJXVCNNJUXFT-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 29.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.07
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine?

The IUPAC name of 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine (CID 163674516) is 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine.

What is the SMILES notation for 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine?

The canonical SMILES for 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine is CC1=CCC(N(c2ccc(OC(F)(F)F)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(C)cc5)c5ccc(OC(F)(F)F)cc5)ccc4-3)c3ccccc3-c3c2ccc2c4cccc5c6ccccc6n(c32)c54)C=C1.

What is the InChIKey of 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine?

The InChIKey is JFMJXVCNNJUXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43F6N3O2/c1-38-14-18-40(19-15-38)72(42-22-28-46(29-23-42)75-64(66,67)68)44-26-32-48-49-33-27-45(73(41-20-16-39(2)17-21-41)43-24-30-47(31-25-43)76-65(69,70)71)37-58(49)63(57(48)36-44)55-12-5-3-9-54(55)60-56(63)35-34-53-52-11-7-10-51-50-8-4-6-13-59(50)74(61(51)52)62(53)60/h3-20,22-37,41H,21H2,1-2H3.

What are the key properties of 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine?

7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine has a molecular weight of 1012.07 g/mol, XLogP of 18.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N'-(4-methylcyclohexa-2,4-dien-1-yl)-2-N'-(4-methylphenyl)-2-N',7-N'-bis[4-(trifluoromethoxy)phenyl]spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-2',7'-diamine is sourced from PubChem (CID 163674516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).