N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline

C51H42N4S — CID 118534499

IUPACN-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline
SMILESNC(NN(Cc1ccccc1)Cc1ccc(Nc2cc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)ccc2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C51H42N4S/c52-51(40-21-11-4-12-22-40)54-55(34-36-15-5-1-6-16-36)35-37-27-30-42(31-28-37)53-48-33-41(29-32-43(48)38-17-7-2-8-18-38)45-24-14-26-47-46-25-13-23-44(49(46)56-50(45)47)39-19-9-3-10-20-39/h1-33,51,53-54H,34-35,52H2
InChIKeyMVUDZSPAUWVXMR-UHFFFAOYSA-N
MW742.99 g/mol
LogP12.96
Rot. Bonds12

About N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline

N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline (PubChem CID 118534499) has the molecular formula C51H42N4S and a molecular weight of 742.99 g/mol. Its IUPAC name is N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline.

Molecular Properties

Compound NameN-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline
PubChem CID118534499
Molecular FormulaC51H42N4S
Molecular Weight742.99 g/mol
Exact Mass742.31
IUPAC NameN-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline
SMILESNC(NN(Cc1ccccc1)Cc1ccc(Nc2cc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)ccc2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C51H42N4S/c52-51(40-21-11-4-12-22-40)54-55(34-36-15-5-1-6-16-36)35-37-27-30-42(31-28-37)53-48-33-41(29-32-43(48)38-17-7-2-8-18-38)45-24-14-26-47-46-25-13-23-44(49(46)56-50(45)47)39-19-9-3-10-20-39/h1-33,51,53-54H,34-35,52H2
InChIKeyMVUDZSPAUWVXMR-UHFFFAOYSA-N
XLogP12.96
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 512.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-3,9,9-triphenylfluoren-2-amine
CID 121356041
3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile
CID 121322601
5-naphthalen-1-yl-N,2-diphenylaniline
CID 175302178
N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 177286416
1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
CID 118534115
N-(2,5-diphenylphenyl)naphthalen-1-amine
CID 174398533
4-dibenzothiophen-2-yl-6-phenyl-2-[4-[(4-phenylphenyl)methyl]phenyl]dibenzothiophene
CID 148698992
4-[2-(4-phenylphenyl)phenyl]-6-triphenylen-2-yldibenzothiophene
CID 118349952
N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine
CID 146327451
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
CID 146327453
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline?
The IUPAC name of N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline (CID 118534499) is N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline.
What is the SMILES notation for N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline?
The canonical SMILES for N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline is NC(NN(Cc1ccccc1)Cc1ccc(Nc2cc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)ccc2-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline?
The InChIKey is MVUDZSPAUWVXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N4S/c52-51(40-21-11-4-12-22-40)54-55(34-36-15-5-1-6-16-36)35-37-27-30-42(31-28-37)53-48-33-41(29-32-43(48)38-17-7-2-8-18-38)45-24-14-26-47-46-25-13-23-44(49(46)56-50(45)47)39-19-9-3-10-20-39/h1-33,51,53-54H,34-35,52H2.
What are the key properties of N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline?
N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline has a molecular weight of 742.99 g/mol, XLogP of 12.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline is sourced from PubChem (CID 118534499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).