1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine

C44H34N2 — CID 66680558

IUPAC1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
SMILESC1=CC(N(c2ccccc2)c2cccc3ccccc23)(N(c2ccccc2)c2cccc3ccccc23)CC=C1c1ccccc1
InChIInChI=1S/C44H34N2/c1-4-16-34(17-5-1)35-30-32-44(33-31-35,45(38-22-6-2-7-23-38)42-28-14-20-36-18-10-12-26-40(36)42)46(39-24-8-3-9-25-39)43-29-15-21-37-19-11-13-27-41(37)43/h1-32H,33H2
InChIKeyLJZDKKMEKZKCNI-UHFFFAOYSA-N
MW590.77 g/mol
LogP11.71
Rot. Bonds7

About 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine

1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 66680558) has the molecular formula C44H34N2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
PubChem CID66680558
Molecular FormulaC44H34N2
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
SMILESC1=CC(N(c2ccccc2)c2cccc3ccccc23)(N(c2ccccc2)c2cccc3ccccc23)CC=C1c1ccccc1
InChIInChI=1S/C44H34N2/c1-4-16-34(17-5-1)35-30-32-44(33-31-35,45(38-22-6-2-7-23-38)42-28-14-20-36-18-10-12-26-40(36)42)46(39-24-8-3-9-25-39)43-29-15-21-37-19-11-13-27-41(37)43/h1-32H,33H2
InChIKeyLJZDKKMEKZKCNI-UHFFFAOYSA-N
XLogP11.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine (CID 66680558) is 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine is C1=CC(N(c2ccccc2)c2cccc3ccccc23)(N(c2ccccc2)c2cccc3ccccc23)CC=C1c1ccccc1.
What is the InChIKey of 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is LJZDKKMEKZKCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2/c1-4-16-34(17-5-1)35-30-32-44(33-31-35,45(38-22-6-2-7-23-38)42-28-14-20-36-18-10-12-26-40(36)42)46(39-24-8-3-9-25-39)43-29-15-21-37-19-11-13-27-41(37)43/h1-32H,33H2.
What are the key properties of 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 590.77 g/mol, XLogP of 11.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-dinaphthalen-1-yl-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 66680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).