N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline

C45H47N2OP — CID 145470319

IUPACN-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline
SMILESCCCCCCC(CC)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(P)c4)cc3)cc2)cc1
InChIInChI=1S/C45H47N2OP/c1-3-5-6-13-20-43(4-2)48-44-32-30-41(31-33-44)46(37-15-9-7-10-16-37)39-26-22-35(23-27-39)36-24-28-40(29-25-36)47(38-17-11-8-12-18-38)42-19-14-21-45(49)34-42/h7-12,14-19,21-34,43H,3-6,13,20,49H2,1-2H3
InChIKeyYJVMZJWNHNUKKF-UHFFFAOYSA-N
MW662.86 g/mol
LogP12.92
Rot. Bonds15

About N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline

N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline (PubChem CID 145470319) has the molecular formula C45H47N2OP and a molecular weight of 662.86 g/mol. Its IUPAC name is N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline.

Molecular Properties

Compound NameN-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline
PubChem CID145470319
Molecular FormulaC45H47N2OP
Molecular Weight662.86 g/mol
Exact Mass662.34
IUPAC NameN-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline
SMILESCCCCCCC(CC)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(P)c4)cc3)cc2)cc1
InChIInChI=1S/C45H47N2OP/c1-3-5-6-13-20-43(4-2)48-44-32-30-41(31-33-44)46(37-15-9-7-10-16-37)39-26-22-35(23-27-39)36-24-28-40(29-25-36)47(38-17-11-8-12-18-38)42-19-14-21-45(49)34-42/h7-12,14-19,21-34,43H,3-6,13,20,49H2,1-2H3
InChIKeyYJVMZJWNHNUKKF-UHFFFAOYSA-N
XLogP12.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline?
The IUPAC name of N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline (CID 145470319) is N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline.
What is the SMILES notation for N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline?
The canonical SMILES for N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline is CCCCCCC(CC)Oc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(P)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline?
The InChIKey is YJVMZJWNHNUKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N2OP/c1-3-5-6-13-20-43(4-2)48-44-32-30-41(31-33-44)46(37-15-9-7-10-16-37)39-26-22-35(23-27-39)36-24-28-40(29-25-36)47(38-17-11-8-12-18-38)42-19-14-21-45(49)34-42/h7-12,14-19,21-34,43H,3-6,13,20,49H2,1-2H3.
What are the key properties of N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline?
N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline has a molecular weight of 662.86 g/mol, XLogP of 12.92, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-(4-nonan-3-yloxyphenyl)anilino)phenyl]phenyl]-N-phenyl-3-phosphanylaniline is sourced from PubChem (CID 145470319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).