N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine

C43H57ClN2 — CID 176782674

IUPACN-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)c2Nc2cccnc2Cl)c1
InChIInChI=1S/C43H57ClN2/c1-39(2,3)27-18-20-34(42(10,11)12)30(23-27)32-25-29(41(7,8)9)26-33(37(32)46-36-17-16-22-45-38(36)44)31-24-28(40(4,5)6)19-21-35(31)43(13,14)15/h16-26,46H,1-15H3
InChIKeyVSQVPDOXKHHZGB-UHFFFAOYSA-N
MW637.40 g/mol
LogP13.30
Rot. Bonds4

About N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine

N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine (PubChem CID 176782674) has the molecular formula C43H57ClN2 and a molecular weight of 637.40 g/mol. Its IUPAC name is N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine
PubChem CID176782674
Molecular FormulaC43H57ClN2
Molecular Weight637.40 g/mol
Exact Mass636.42
IUPAC NameN-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)c2Nc2cccnc2Cl)c1
InChIInChI=1S/C43H57ClN2/c1-39(2,3)27-18-20-34(42(10,11)12)30(23-27)32-25-29(41(7,8)9)26-33(37(32)46-36-17-16-22-45-38(36)44)31-24-28(40(4,5)6)19-21-35(31)43(13,14)15/h16-26,46H,1-15H3
InChIKeyVSQVPDOXKHHZGB-UHFFFAOYSA-N
XLogP13.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine?
The IUPAC name of N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine (CID 176782674) is N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine.
What is the SMILES notation for N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine?
The canonical SMILES for N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine is CC(C)(C)c1ccc(C(C)(C)C)c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)c2Nc2cccnc2Cl)c1.
What is the InChIKey of N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine?
The InChIKey is VSQVPDOXKHHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57ClN2/c1-39(2,3)27-18-20-34(42(10,11)12)30(23-27)32-25-29(41(7,8)9)26-33(37(32)46-36-17-16-22-45-38(36)44)31-24-28(40(4,5)6)19-21-35(31)43(13,14)15/h16-26,46H,1-15H3.
What are the key properties of N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine?
N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine has a molecular weight of 637.40 g/mol, XLogP of 13.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine is sourced from PubChem (CID 176782674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).