1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol

C38H29N7O3 — CID 146993534

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
• PubChem CID: 146993534
• Molecular Formula: C38H29N7O3
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.23
• IUPAC Name: 1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol
• SMILES: Oc1ccc2c(/N=N/c3cc(/N=N/c4c(O)ccc5ccccc45)ccc3N(Cc3ccccn3)Cc3ccccn3)c(O)ccc2c1
• 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+
• InChIKey: AQQSNTNDFPJTTM-CHQNLTHESA-N
• XLogP: 9.94
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).