2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine

C41H59ClN8O4Si2 — CID 157463621

IUPAC2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cc(N)ccn2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cc([N+](=O)[O-])ccn2)c1.O=[N+]([O-])c1ccnc(Cl)c1
InChIInChI=1S/C18H27N3O2Si.C18H29N3Si.C5H3ClN2O2/c1-13(2)24(14(3)4,15(5)6)20-10-8-16(12-20)18-11-17(21(22)23)7-9-19-18;1-13(2)22(14(3)4,15(5)6)21-10-8-16(12-21)18-11-17(19)7-9-20-18;6-5-3-4(8(9)10)1-2-7-5/h7-15H,1-6H3;7-15H,1-6H3,(H2,19,20);1-3H
InChIKeyBUFHXSJIGIQFLE-UHFFFAOYSA-N
MW819.60 g/mol
LogP12.28
Rot. Bonds12

About 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine

2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine (PubChem CID 157463621) has the molecular formula C41H59ClN8O4Si2 and a molecular weight of 819.60 g/mol. Its IUPAC name is 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine
PubChem CID157463621
Molecular FormulaC41H59ClN8O4Si2
Molecular Weight819.60 g/mol
Exact Mass818.39
IUPAC Name2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cc(N)ccn2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cc([N+](=O)[O-])ccn2)c1.O=[N+]([O-])c1ccnc(Cl)c1
InChIInChI=1S/C18H27N3O2Si.C18H29N3Si.C5H3ClN2O2/c1-13(2)24(14(3)4,15(5)6)20-10-8-16(12-20)18-11-17(21(22)23)7-9-19-18;1-13(2)22(14(3)4,15(5)6)21-10-8-16(12-21)18-11-17(19)7-9-20-18;6-5-3-4(8(9)10)1-2-7-5/h7-15H,1-6H3;7-15H,1-6H3,(H2,19,20);1-3H
InChIKeyBUFHXSJIGIQFLE-UHFFFAOYSA-N
XLogP12.28
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.60
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine?
The IUPAC name of 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine (CID 157463621) is 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine?
The canonical SMILES for 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine is CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cc(N)ccn2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cc([N+](=O)[O-])ccn2)c1.O=[N+]([O-])c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine?
The InChIKey is BUFHXSJIGIQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2Si.C18H29N3Si.C5H3ClN2O2/c1-13(2)24(14(3)4,15(5)6)20-10-8-16(12-20)18-11-17(21(22)23)7-9-19-18;1-13(2)22(14(3)4,15(5)6)21-10-8-16(12-21)18-11-17(19)7-9-20-18;6-5-3-4(8(9)10)1-2-7-5/h7-15H,1-6H3;7-15H,1-6H3,(H2,19,20);1-3H.
What are the key properties of 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine?
2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine has a molecular weight of 819.60 g/mol, XLogP of 12.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitropyridine;[3-(4-nitro-2-pyridinyl)pyrrol-1-yl]-tri(propan-2-yl)silane;2-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyridin-4-amine is sourced from PubChem (CID 157463621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).