2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

C67H56N4 — CID 138571645

IUPAC2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(N)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1
InChIInChI=1S/C67H56N4/c1-43-7-20-50(21-8-43)69(51-22-9-44(2)10-23-51)56-32-36-60-59-35-19-49(68)39-63(59)67(64(60)40-56)65-41-57(70(52-24-11-45(3)12-25-52)53-26-13-46(4)14-27-53)33-37-61(65)62-38-34-58(42-66(62)67)71(54-28-15-47(5)16-29-54)55-30-17-48(6)18-31-55/h7-42H,68H2,1-6H3
InChIKeyPUGYPKFFHGRZSU-UHFFFAOYSA-N
MW917.21 g/mol
LogP17.87
Rot. Bonds9

About 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine (PubChem CID 138571645) has the molecular formula C67H56N4 and a molecular weight of 917.21 g/mol. Its IUPAC name is 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine.

Molecular Properties

Compound Name2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
PubChem CID138571645
Molecular FormulaC67H56N4
Molecular Weight917.21 g/mol
Exact Mass916.45
IUPAC Name2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(N)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1
InChIInChI=1S/C67H56N4/c1-43-7-20-50(21-8-43)69(51-22-9-44(2)10-23-51)56-32-36-60-59-35-19-49(68)39-63(59)67(64(60)40-56)65-41-57(70(52-24-11-45(3)12-25-52)53-26-13-46(4)14-27-53)33-37-61(65)62-38-34-58(42-66(62)67)71(54-28-15-47(5)16-29-54)55-30-17-48(6)18-31-55/h7-42H,68H2,1-6H3
InChIKeyPUGYPKFFHGRZSU-UHFFFAOYSA-N
XLogP17.87
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.21
LogP ≤ 517.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
The IUPAC name of 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine (CID 138571645) is 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine.
What is the SMILES notation for 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
The canonical SMILES for 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(N)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1.
What is the InChIKey of 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
The InChIKey is PUGYPKFFHGRZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56N4/c1-43-7-20-50(21-8-43)69(51-22-9-44(2)10-23-51)56-32-36-60-59-35-19-49(68)39-63(59)67(64(60)40-56)65-41-57(70(52-24-11-45(3)12-25-52)53-26-13-46(4)14-27-53)33-37-61(65)62-38-34-58(42-66(62)67)71(54-28-15-47(5)16-29-54)55-30-17-48(6)18-31-55/h7-42H,68H2,1-6H3.
What are the key properties of 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine has a molecular weight of 917.21 g/mol, XLogP of 17.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine is sourced from PubChem (CID 138571645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).