N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine

C37H38N2 — CID 71416755

IUPACN,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine
SMILESCCCN(Cc1c2ccccc2cc2ccccc12)CN(CCC)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C37H38N2/c1-3-21-38(25-36-32-17-9-5-13-28(32)23-29-14-6-10-18-33(29)36)27-39(22-4-2)26-37-34-19-11-7-15-30(34)24-31-16-8-12-20-35(31)37/h5-20,23-24H,3-4,21-22,25-27H2,1-2H3
InChIKeyJVQICLRHEJLERC-UHFFFAOYSA-N
MW510.73 g/mol
LogP9.38
Rot. Bonds10

About N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine

N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine (PubChem CID 71416755) has the molecular formula C37H38N2 and a molecular weight of 510.73 g/mol. Its IUPAC name is N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine.

Molecular Properties

Compound NameN,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine
PubChem CID71416755
Molecular FormulaC37H38N2
Molecular Weight510.73 g/mol
Exact Mass510.30
IUPAC NameN,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine
SMILESCCCN(Cc1c2ccccc2cc2ccccc12)CN(CCC)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C37H38N2/c1-3-21-38(25-36-32-17-9-5-13-28(32)23-29-14-6-10-18-33(29)36)27-39(22-4-2)26-37-34-19-11-7-15-30(34)24-31-16-8-12-20-35(31)37/h5-20,23-24H,3-4,21-22,25-27H2,1-2H3
InChIKeyJVQICLRHEJLERC-UHFFFAOYSA-N
XLogP9.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine?
The IUPAC name of N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine (CID 71416755) is N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine.
What is the SMILES notation for N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine?
The canonical SMILES for N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine is CCCN(Cc1c2ccccc2cc2ccccc12)CN(CCC)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine?
The InChIKey is JVQICLRHEJLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2/c1-3-21-38(25-36-32-17-9-5-13-28(32)23-29-14-6-10-18-33(29)36)27-39(22-4-2)26-37-34-19-11-7-15-30(34)24-31-16-8-12-20-35(31)37/h5-20,23-24H,3-4,21-22,25-27H2,1-2H3.
What are the key properties of N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine?
N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine has a molecular weight of 510.73 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(anthracen-9-ylmethyl)-N,N'-dipropylmethanediamine is sourced from PubChem (CID 71416755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).