N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline

C47H46N2 — CID 155655785

IUPACN-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline
SMILES[C-]#[N+]C(c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1)C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C47H46N2/c1-46(2,3)40-25-17-37(18-26-40)44(38-19-27-41(28-20-38)47(4,5)6)45(48-7)39-15-13-34(14-16-39)36-23-31-43(32-24-36)49-42-29-21-35(22-30-42)33-11-9-8-10-12-33/h8-32,44-45,49H,1-6H3
InChIKeySMCRBBKHPCXQGF-UHFFFAOYSA-N
MW638.90 g/mol
LogP13.15
Rot. Bonds8

About N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline

N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline (PubChem CID 155655785) has the molecular formula C47H46N2 and a molecular weight of 638.90 g/mol. Its IUPAC name is N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline
PubChem CID155655785
Molecular FormulaC47H46N2
Molecular Weight638.90 g/mol
Exact Mass638.37
IUPAC NameN-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline
SMILES[C-]#[N+]C(c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1)C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C47H46N2/c1-46(2,3)40-25-17-37(18-26-40)44(38-19-27-41(28-20-38)47(4,5)6)45(48-7)39-15-13-34(14-16-39)36-23-31-43(32-24-36)49-42-29-21-35(22-30-42)33-11-9-8-10-12-33/h8-32,44-45,49H,1-6H3
InChIKeySMCRBBKHPCXQGF-UHFFFAOYSA-N
XLogP13.15
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 513.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 155425008
N-(4-tert-butylphenyl)-2-phenylaniline
CID 139372366
N-[(4-tert-butylphenyl)-[2-[(4-phenylphenyl)methyl]hydrazinyl]methyl]aniline
CID 143856197
4-[4,6-bis[4-(4-tert-butylanilino)phenyl]-1,3,5-triazin-2-yl]-N-(4-tert-butylphenyl)aniline
CID 163749792
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
N,2-bis(4-tert-butylphenyl)aniline
CID 176593215
N-(4-phenylphenyl)-3-(2-phenylpropan-2-yl)aniline
CID 166562766
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
1-(2-iodopropan-2-yl)-4-phenylbenzene
CID 166661097
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 162698416

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline (CID 155655785) is N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline is [C-]#[N+]C(c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1)C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline?
The InChIKey is SMCRBBKHPCXQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2/c1-46(2,3)40-25-17-37(18-26-40)44(38-19-27-41(28-20-38)47(4,5)6)45(48-7)39-15-13-34(14-16-39)36-23-31-43(32-24-36)49-42-29-21-35(22-30-42)33-11-9-8-10-12-33/h8-32,44-45,49H,1-6H3.
What are the key properties of N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline?
N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline has a molecular weight of 638.90 g/mol, XLogP of 13.15, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2,2-bis(4-tert-butylphenyl)-1-isocyanoethyl]phenyl]phenyl]-4-phenylaniline is sourced from PubChem (CID 155655785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).