1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine

C40H42Br2N2O2 — CID 21311048

IUPAC1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine
SMILESCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H42Br2N2O2/c1-3-5-7-29-45-39-25-21-37(22-26-39)43(33-13-9-31(41)10-14-33)35-17-19-36(20-18-35)44(34-15-11-32(42)12-16-34)38-23-27-40(28-24-38)46-30-8-6-4-2/h9-28H,3-8,29-30H2,1-2H3
InChIKeyJGJLJEHAJYUFIZ-UHFFFAOYSA-N
MW742.60 g/mol
LogP13.29
Rot. Bonds16

About 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine

1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine (PubChem CID 21311048) has the molecular formula C40H42Br2N2O2 and a molecular weight of 742.60 g/mol. Its IUPAC name is 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine
PubChem CID21311048
Molecular FormulaC40H42Br2N2O2
Molecular Weight742.60 g/mol
Exact Mass740.16
IUPAC Name1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine
SMILESCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H42Br2N2O2/c1-3-5-7-29-45-39-25-21-37(22-26-39)43(33-13-9-31(41)10-14-33)35-17-19-36(20-18-35)44(34-15-11-32(42)12-16-34)38-23-27-40(28-24-38)46-30-8-6-4-2/h9-28H,3-8,29-30H2,1-2H3
InChIKeyJGJLJEHAJYUFIZ-UHFFFAOYSA-N
XLogP13.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.60
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine (CID 21311048) is 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine is CCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(OCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine?
The InChIKey is JGJLJEHAJYUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Br2N2O2/c1-3-5-7-29-45-39-25-21-37(22-26-39)43(33-13-9-31(41)10-14-33)35-17-19-36(20-18-35)44(34-15-11-32(42)12-16-34)38-23-27-40(28-24-38)46-30-8-6-4-2/h9-28H,3-8,29-30H2,1-2H3.
What are the key properties of 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine?
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine has a molecular weight of 742.60 g/mol, XLogP of 13.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine is sourced from PubChem (CID 21311048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).