N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline

C46H46Br2N2O2 — CID 21311047

IUPACN-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline
SMILESCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(OCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H46Br2N2O2/c1-3-5-7-33-51-45-29-25-43(26-30-45)49(41-21-13-37(47)14-22-41)39-17-9-35(10-18-39)36-11-19-40(20-12-36)50(42-23-15-38(48)16-24-42)44-27-31-46(32-28-44)52-34-8-6-4-2/h9-32H,3-8,33-34H2,1-2H3
InChIKeyGQJXGZYNGVNEQU-UHFFFAOYSA-N
MW818.69 g/mol
LogP14.96
Rot. Bonds17

About N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline

N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline (PubChem CID 21311047) has the molecular formula C46H46Br2N2O2 and a molecular weight of 818.69 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline
PubChem CID21311047
Molecular FormulaC46H46Br2N2O2
Molecular Weight818.69 g/mol
Exact Mass816.19
IUPAC NameN-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline
SMILESCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(OCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H46Br2N2O2/c1-3-5-7-33-51-45-29-25-43(26-30-45)49(41-21-13-37(47)14-22-41)39-17-9-35(10-18-39)36-11-19-40(20-12-36)50(42-23-15-38(48)16-24-42)44-27-31-46(32-28-44)52-34-8-6-4-2/h9-32H,3-8,33-34H2,1-2H3
InChIKeyGQJXGZYNGVNEQU-UHFFFAOYSA-N
XLogP14.96
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.69
LogP ≤ 514.96
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 N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline?
The IUPAC name of N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline (CID 21311047) is N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline?
The canonical SMILES for N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline is CCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(OCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline?
The InChIKey is GQJXGZYNGVNEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Br2N2O2/c1-3-5-7-33-51-45-29-25-43(26-30-45)49(41-21-13-37(47)14-22-41)39-17-9-35(10-18-39)36-11-19-40(20-12-36)50(42-23-15-38(48)16-24-42)44-27-31-46(32-28-44)52-34-8-6-4-2/h9-32H,3-8,33-34H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline?
N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline has a molecular weight of 818.69 g/mol, XLogP of 14.96, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline is sourced from PubChem (CID 21311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).