About 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol
1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol (PubChem CID 146993534) has the molecular formula C38H29N7O3
and a molecular weight of 631.70 g/mol. Its IUPAC name is 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol.
Molecular Properties
| Compound Name | 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol |
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| PubChem CID | 146993534 |
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| Molecular Formula | C38H29N7O3 |
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| Molecular Weight | 631.70 g/mol |
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| Exact Mass | 631.23 |
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| IUPAC Name | 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol |
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| SMILES | Oc1ccc2c(/N=N/c3cc(/N=N/c4c(O)ccc5ccccc45)ccc3N(Cc3ccccn3)Cc3ccccn3)c(O)ccc2c1 |
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| InChI | InChI=1S/C38H29N7O3/c46-30-14-15-32-26(21-30)12-18-36(48)38(32)44-42-33-22-27(41-43-37-31-10-2-1-7-25(31)11-17-35(37)47)13-16-34(33)45(23-28-8-3-5-19-39-28)24-29-9-4-6-20-40-29/h1-22,46-48H,23-24H2/b43-41+,44-42+ |
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| InChIKey | AQQSNTNDFPJTTM-CHQNLTHESA-N |
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| XLogP | 9.94 |
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| TPSA | 139.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.70 |
| LogP ≤ 5 | 9.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol?
The IUPAC name of 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol (CID 146993534) is 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol.
What is the SMILES notation for 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol?
The canonical SMILES for 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol is Oc1ccc2c(/N=N/c3cc(/N=N/c4c(O)ccc5ccccc45)ccc3N(Cc3ccccn3)Cc3ccccn3)c(O)ccc2c1.
What is the InChIKey of 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol?
The InChIKey is AQQSNTNDFPJTTM-CHQNLTHESA-N. The full InChI is InChI=1S/C38H29N7O3/c46-30-14-15-32-26(21-30)12-18-36(48)38(32)44-42-33-22-27(41-43-37-31-10-2-1-7-25(31)11-17-35(37)47)13-16-34(33)45(23-28-8-3-5-19-39-28)24-29-9-4-6-20-40-29/h1-22,46-48H,23-24H2/b43-41+,44-42+.
What are the key properties of 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol?
1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol has a molecular weight of 631.70 g/mol, XLogP of 9.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol is sourced from PubChem (CID 146993534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).