N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine

C38H30N6 — CID 139605876

IUPACN-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc(-c3ccccc3-c3ccc(CNc4ccccn4)cc3)n2)cc1
InChIInChI=1S/C38H30N6/c1-4-14-31(15-5-1)38(32-16-6-2-7-17-32,33-18-8-3-9-19-33)44-42-37(41-43-44)35-21-11-10-20-34(35)30-25-23-29(24-26-30)28-40-36-22-12-13-27-39-36/h1-27H,28H2,(H,39,40)
InChIKeyUZPPFWGCFFMVKG-UHFFFAOYSA-N
MW570.70 g/mol
LogP7.85
Rot. Bonds9

About N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine

N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine (PubChem CID 139605876) has the molecular formula C38H30N6 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
PubChem CID139605876
Molecular FormulaC38H30N6
Molecular Weight570.70 g/mol
Exact Mass570.25
IUPAC NameN-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc(-c3ccccc3-c3ccc(CNc4ccccn4)cc3)n2)cc1
InChIInChI=1S/C38H30N6/c1-4-14-31(15-5-1)38(32-16-6-2-7-17-32,33-18-8-3-9-19-33)44-42-37(41-43-44)35-21-11-10-20-34(35)30-25-23-29(24-26-30)28-40-36-22-12-13-27-39-36/h1-27H,28H2,(H,39,40)
InChIKeyUZPPFWGCFFMVKG-UHFFFAOYSA-N
XLogP7.85
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine?
The IUPAC name of N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine (CID 139605876) is N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine is c1ccc(C(c2ccccc2)(c2ccccc2)n2nnc(-c3ccccc3-c3ccc(CNc4ccccn4)cc3)n2)cc1.
What is the InChIKey of N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine?
The InChIKey is UZPPFWGCFFMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6/c1-4-14-31(15-5-1)38(32-16-6-2-7-17-32,33-18-8-3-9-19-33)44-42-37(41-43-44)35-21-11-10-20-34(35)30-25-23-29(24-26-30)28-40-36-22-12-13-27-39-36/h1-27H,28H2,(H,39,40).
What are the key properties of N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine?
N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine has a molecular weight of 570.70 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 139605876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).