7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine

C82H71N3 — CID 145338002

About 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine

7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine (PubChem CID 145338002) has the molecular formula C82H71N3 and a molecular weight of 1098.49 g/mol. Its IUPAC name is 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine.

Molecular Properties

• Compound Name: 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine
• PubChem CID: 145338002
• Molecular Formula: C82H71N3
• Molecular Weight: 1098.49 g/mol
• Exact Mass: 1097.56
• IUPAC Name: 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine
• SMILES: CC1=CCC(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C(c5ccc(C)cc5)c5ccc(C)cc5)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)C=C1
• InChI: InChI=1S/C82H71N3/c1-53-9-25-61(26-10-53)81(62-27-11-54(2)12-28-62)63-29-45-73-74-46-42-70(83(64-30-13-55(3)14-31-64)65-32-15-56(4)16-33-65)50-78(74)82(77(73)49-63)79-51-71(84(66-34-17-57(5)18-35-66)67-36-19-58(6)20-37-67)43-47-75(79)76-48-44-72(52-80(76)82)85(68-38-21-59(7)22-39-68)69-40-23-60(8)24-41-69/h9-32,34-52,65,81H,33H2,1-8H3
• InChIKey: ZJTZVQIPXQNGAY-UHFFFAOYSA-N
• XLogP: 21.72
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.49
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine?

The IUPAC name of 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine (CID 145338002) is 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine.

What is the SMILES notation for 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine?

The canonical SMILES for 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine is CC1=CCC(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C(c5ccc(C)cc5)c5ccc(C)cc5)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)C=C1.

What is the InChIKey of 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine?

The InChIKey is ZJTZVQIPXQNGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H71N3/c1-53-9-25-61(26-10-53)81(62-27-11-54(2)12-28-62)63-29-45-73-74-46-42-70(83(64-30-13-55(3)14-31-64)65-32-15-56(4)16-33-65)50-78(74)82(77(73)49-63)79-51-71(84(66-34-17-57(5)18-35-66)67-36-19-58(6)20-37-67)43-47-75(79)76-48-44-72(52-80(76)82)85(68-38-21-59(7)22-39-68)69-40-23-60(8)24-41-69/h9-32,34-52,65,81H,33H2,1-8H3.

What are the key properties of 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine?

7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine has a molecular weight of 1098.49 g/mol, XLogP of 21.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine is sourced from PubChem (CID 145338002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).