N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline

C46H48N2O2 — CID 21311051

IUPACN-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
SMILESCCCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48N2O2/c1-3-5-13-35-49-45-31-27-43(28-32-45)47(39-15-9-7-10-16-39)41-23-19-37(20-24-41)38-21-25-42(26-22-38)48(40-17-11-8-12-18-40)44-29-33-46(34-30-44)50-36-14-6-4-2/h7-12,15-34H,3-6,13-14,35-36H2,1-2H3
InChIKeyAQESIVNXMQCOOM-UHFFFAOYSA-N
MW660.90 g/mol
LogP13.43
Rot. Bonds17

About N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline

N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline (PubChem CID 21311051) has the molecular formula C46H48N2O2 and a molecular weight of 660.90 g/mol. Its IUPAC name is N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline.

Molecular Properties

Compound NameN-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
PubChem CID21311051
Molecular FormulaC46H48N2O2
Molecular Weight660.90 g/mol
Exact Mass660.37
IUPAC NameN-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
SMILESCCCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48N2O2/c1-3-5-13-35-49-45-31-27-43(28-32-45)47(39-15-9-7-10-16-39)41-23-19-37(20-24-41)38-21-25-42(26-22-38)48(40-17-11-8-12-18-40)44-29-33-46(34-30-44)50-36-14-6-4-2/h7-12,15-34H,3-6,13-14,35-36H2,1-2H3
InChIKeyAQESIVNXMQCOOM-UHFFFAOYSA-N
XLogP13.43
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 513.43
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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Related Compounds

1-pentoxy-4-phenylbenzene
CID 7021155
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
N-(4-butoxyphenyl)-4-methoxy-N-phenylaniline
CID 18996772
N-ethenyl-4-(4-icosoxyphenyl)-N-phenylaniline
CID 141326120
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
4-methoxy-N-[4-[3-[4-(N-(4-methoxyphenyl)anilino)phenoxy]propoxy]phenyl]-N-phenylaniline
CID 18996741
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline?
The IUPAC name of N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline (CID 21311051) is N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline.
What is the SMILES notation for N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline?
The canonical SMILES for N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline is CCCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline?
The InChIKey is AQESIVNXMQCOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O2/c1-3-5-13-35-49-45-31-27-43(28-32-45)47(39-15-9-7-10-16-39)41-23-19-37(20-24-41)38-21-25-42(26-22-38)48(40-17-11-8-12-18-40)44-29-33-46(34-30-44)50-36-14-6-4-2/h7-12,15-34H,3-6,13-14,35-36H2,1-2H3.
What are the key properties of N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline?
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline has a molecular weight of 660.90 g/mol, XLogP of 13.43, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline is sourced from PubChem (CID 21311051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).