1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

C42H36N4O2 — CID 143113013

IUPAC1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESNC1=CC=C(Oc2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(Oc5ccc(N)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C42H36N4O2/c43-31-11-23-39(24-12-31)47-41-27-19-37(20-28-41)45(33-7-3-1-4-8-33)35-15-17-36(18-16-35)46(34-9-5-2-6-10-34)38-21-29-42(30-22-38)48-40-25-13-32(44)14-26-40/h1-13,15-25,27-30H,14,26,43-44H2
InChIKeyUQTCBADYMTUNRJ-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.90
Rot. Bonds10

About 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 143113013) has the molecular formula C42H36N4O2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID143113013
Molecular FormulaC42H36N4O2
Molecular Weight628.78 g/mol
Exact Mass628.28
IUPAC Name1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESNC1=CC=C(Oc2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(Oc5ccc(N)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C42H36N4O2/c43-31-11-23-39(24-12-31)47-41-27-19-37(20-28-41)45(33-7-3-1-4-8-33)35-15-17-36(18-16-35)46(34-9-5-2-6-10-34)38-21-29-42(30-22-38)48-40-25-13-32(44)14-26-40/h1-13,15-25,27-30H,14,26,43-44H2
InChIKeyUQTCBADYMTUNRJ-UHFFFAOYSA-N
XLogP10.90
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (CID 143113013) is 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is NC1=CC=C(Oc2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(Oc5ccc(N)cc5)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is UQTCBADYMTUNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4O2/c43-31-11-23-39(24-12-31)47-41-27-19-37(20-28-41)45(33-7-3-1-4-8-33)35-15-17-36(18-16-35)46(34-9-5-2-6-10-34)38-21-29-42(30-22-38)48-40-25-13-32(44)14-26-40/h1-13,15-25,27-30H,14,26,43-44H2.
What are the key properties of 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 628.78 g/mol, XLogP of 10.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenyl]-4-N-[4-(4-aminophenoxy)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 143113013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).