1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C40H36N6 — CID 101185020

IUPAC1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc3cc4cccc(CN(Cc5ccccn5)Cc5ccccn5)c4cc23)nc1
InChIInChI=1S/C40H36N6/c1-5-19-41-35(15-1)27-45(28-36-16-2-6-20-42-36)25-33-13-9-11-31-23-32-12-10-14-34(40(32)24-39(31)33)26-46(29-37-17-3-7-21-43-37)30-38-18-4-8-22-44-38/h1-24H,25-30H2
InChIKeyGTTNJMHHQKJQJU-UHFFFAOYSA-N
MW600.77 g/mol
LogP7.98
Rot. Bonds12

About 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 101185020) has the molecular formula C40H36N6 and a molecular weight of 600.77 g/mol. Its IUPAC name is 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID101185020
Molecular FormulaC40H36N6
Molecular Weight600.77 g/mol
Exact Mass600.30
IUPAC Name1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc3cc4cccc(CN(Cc5ccccn5)Cc5ccccn5)c4cc23)nc1
InChIInChI=1S/C40H36N6/c1-5-19-41-35(15-1)27-45(28-36-16-2-6-20-42-36)25-33-13-9-11-31-23-32-12-10-14-34(40(32)24-39(31)33)26-46(29-37-17-3-7-21-43-37)30-38-18-4-8-22-44-38/h1-24H,25-30H2
InChIKeyGTTNJMHHQKJQJU-UHFFFAOYSA-N
XLogP7.98
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Diphenyl-2,2'-bipyridine
CID 80259
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
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CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
3-(9-Phenanthryl)pyridine
CID 11687499
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
4-Piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
CID 54582591
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
1'-(pyridin-2-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 15163155
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
CID 44158944

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 101185020) is 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2ccccn2)Cc2cccc3cc4cccc(CN(Cc5ccccn5)Cc5ccccn5)c4cc23)nc1.
What is the InChIKey of 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is GTTNJMHHQKJQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6/c1-5-19-41-35(15-1)27-45(28-36-16-2-6-20-42-36)25-33-13-9-11-31-23-32-12-10-14-34(40(32)24-39(31)33)26-46(29-37-17-3-7-21-43-37)30-38-18-4-8-22-44-38/h1-24H,25-30H2.
What are the key properties of 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 600.77 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-1-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 101185020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).