About N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine
N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine (PubChem CID 170909075) has the molecular formula C42H46N4
and a molecular weight of 606.86 g/mol. Its IUPAC name is N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine.
Molecular Properties
| Compound Name | N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine |
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| PubChem CID | 170909075 |
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| Molecular Formula | C42H46N4 |
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| Molecular Weight | 606.86 g/mol |
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| Exact Mass | 606.37 |
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| IUPAC Name | N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine |
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| SMILES | c1cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)c1 |
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| InChI | InChI=1S/C42H46N4/c1-3-14-39-33(12-1)25-35-27-37(16-18-41(35)39)45-22-7-5-20-43-29-31-10-9-11-32(24-31)30-44-21-6-8-23-46-38-17-19-42-36(28-38)26-34-13-2-4-15-40(34)42/h1-4,9-19,24,27-28,43-46H,5-8,20-23,25-26,29-30H2 |
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| InChIKey | CGKTXPYTDHHFSL-UHFFFAOYSA-N |
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| XLogP | 8.79 |
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| TPSA | 48.12 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.86 |
| LogP ≤ 5 | 8.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
The IUPAC name of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine (CID 170909075) is N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine is c1cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)cc(CNCCCCNc2ccc3c(c2)Cc2ccccc2-3)c1.
What is the InChIKey of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
The InChIKey is CGKTXPYTDHHFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4/c1-3-14-39-33(12-1)25-35-27-37(16-18-41(35)39)45-22-7-5-20-43-29-31-10-9-11-32(24-31)30-44-21-6-8-23-46-38-17-19-42-36(28-38)26-34-13-2-4-15-40(34)42/h1-4,9-19,24,27-28,43-46H,5-8,20-23,25-26,29-30H2.
What are the key properties of N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine?
N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine has a molecular weight of 606.86 g/mol, XLogP of 8.79, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9H-fluoren-2-yl)-N-[[3-[[4-(9H-fluoren-2-ylamino)butylamino]methyl]phenyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 170909075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).