tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate

C34H36N2O4 — CID 154636798

IUPACtert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CC1c1c2ccccc2c(C2C=CC=CN2C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C34H36N2O4/c1-33(2,3)39-31(37)35-21-13-11-19-27(35)29-23-15-7-9-17-25(23)30(26-18-10-8-16-24(26)29)28-20-12-14-22-36(28)32(38)40-34(4,5)6/h7-22,27-28H,1-6H3
InChIKeyKEWJQFCCPBPRSK-UHFFFAOYSA-N
MW536.67 g/mol
LogP8.72
Rot. Bonds2

About tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate

tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate (PubChem CID 154636798) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate
PubChem CID154636798
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Nametert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CC1c1c2ccccc2c(C2C=CC=CN2C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C34H36N2O4/c1-33(2,3)39-31(37)35-21-13-11-19-27(35)29-23-15-7-9-17-25(23)30(26-18-10-8-16-24(26)29)28-20-12-14-22-36(28)32(38)40-34(4,5)6/h7-22,27-28H,1-6H3
InChIKeyKEWJQFCCPBPRSK-UHFFFAOYSA-N
XLogP8.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate (CID 154636798) is tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC=CC1c1c2ccccc2c(C2C=CC=CN2C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate?
The InChIKey is KEWJQFCCPBPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-33(2,3)39-31(37)35-21-13-11-19-27(35)29-23-15-7-9-17-25(23)30(26-18-10-8-16-24(26)29)28-20-12-14-22-36(28)32(38)40-34(4,5)6/h7-22,27-28H,1-6H3.
What are the key properties of tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate?
tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 8.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154636798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).