[4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine

C58H51N5O2 — CID 70938513

IUPAC[4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine
SMILESCOc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(OC(N)(N)N)cc5C)cc4)cc3)cc2)c(C)c1
InChIInChI=1S/C58H51N5O2/c1-40-38-54(64-3)34-36-56(40)62(50-26-18-46(19-27-50)42-10-6-4-7-11-42)52-30-22-48(23-31-52)44-14-16-45(17-15-44)49-24-32-53(33-25-49)63(57-37-35-55(39-41(57)2)65-58(59,60)61)51-28-20-47(21-29-51)43-12-8-5-9-13-43/h4-39H,59-61H2,1-3H3
InChIKeyKEDIFNXCLBWUDZ-UHFFFAOYSA-N
MW850.08 g/mol
LogP13.79
Rot. Bonds13

About [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine

[4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine (PubChem CID 70938513) has the molecular formula C58H51N5O2 and a molecular weight of 850.08 g/mol. Its IUPAC name is [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine.

Molecular Properties

Compound Name[4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine
PubChem CID70938513
Molecular FormulaC58H51N5O2
Molecular Weight850.08 g/mol
Exact Mass849.40
IUPAC Name[4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine
SMILESCOc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(OC(N)(N)N)cc5C)cc4)cc3)cc2)c(C)c1
InChIInChI=1S/C58H51N5O2/c1-40-38-54(64-3)34-36-56(40)62(50-26-18-46(19-27-50)42-10-6-4-7-11-42)52-30-22-48(23-31-52)44-14-16-45(17-15-44)49-24-32-53(33-25-49)63(57-37-35-55(39-41(57)2)65-58(59,60)61)51-28-20-47(21-29-51)43-12-8-5-9-13-43/h4-39H,59-61H2,1-3H3
InChIKeyKEDIFNXCLBWUDZ-UHFFFAOYSA-N
XLogP13.79
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.08
LogP ≤ 513.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
9-N,10-N-bis(4-methoxy-2-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665522
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 101381671
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
N-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenylaniline
CID 20734414
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
4-(2-ethoxyethoxy)-N-(4-methoxyphenyl)-2-methyl-N-phenylaniline
CID 18996715
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 129062954
9,9-diethyl-N-(4-methoxy-2-methylphenyl)-N-phenylfluoren-2-amine
CID 139815803

Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine?
The IUPAC name of [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine (CID 70938513) is [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine.
What is the SMILES notation for [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine?
The canonical SMILES for [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine is COc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(OC(N)(N)N)cc5C)cc4)cc3)cc2)c(C)c1.
What is the InChIKey of [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine?
The InChIKey is KEDIFNXCLBWUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51N5O2/c1-40-38-54(64-3)34-36-56(40)62(50-26-18-46(19-27-50)42-10-6-4-7-11-42)52-30-22-48(23-31-52)44-14-16-45(17-15-44)49-24-32-53(33-25-49)63(57-37-35-55(39-41(57)2)65-58(59,60)61)51-28-20-47(21-29-51)43-12-8-5-9-13-43/h4-39H,59-61H2,1-3H3.
What are the key properties of [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine?
[4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine has a molecular weight of 850.08 g/mol, XLogP of 13.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-[4-[4-(N-(4-methoxy-2-methylphenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-4-phenylanilino)-3-methylphenoxy]methanetriamine is sourced from PubChem (CID 70938513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).