N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline

C40H33N — CID 170181069

IUPACN-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline
SMILESCC(C)(C)c1ccccc1Nc1ccccc1-c1ccc(-c2cccc3c2ccc2ccccc23)c2ccccc12
InChIInChI=1S/C40H33N/c1-40(2,3)37-20-9-11-22-39(37)41-38-21-10-8-17-36(38)35-26-25-34(30-15-6-7-16-31(30)35)32-19-12-18-29-28-14-5-4-13-27(28)23-24-33(29)32/h4-26,41H,1-3H3
InChIKeyLIMORUUJAVPIRN-UHFFFAOYSA-N
MW527.71 g/mol
LogP11.52
Rot. Bonds4

About N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline

N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline (PubChem CID 170181069) has the molecular formula C40H33N and a molecular weight of 527.71 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline
PubChem CID170181069
Molecular FormulaC40H33N
Molecular Weight527.71 g/mol
Exact Mass527.26
IUPAC NameN-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline
SMILESCC(C)(C)c1ccccc1Nc1ccccc1-c1ccc(-c2cccc3c2ccc2ccccc23)c2ccccc12
InChIInChI=1S/C40H33N/c1-40(2,3)37-20-9-11-22-39(37)41-38-21-10-8-17-36(38)35-26-25-34(30-15-6-7-16-31(30)35)32-19-12-18-29-28-14-5-4-13-27(28)23-24-33(29)32/h4-26,41H,1-3H3
InChIKeyLIMORUUJAVPIRN-UHFFFAOYSA-N
XLogP11.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline?
The IUPAC name of N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline (CID 170181069) is N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline is CC(C)(C)c1ccccc1Nc1ccccc1-c1ccc(-c2cccc3c2ccc2ccccc23)c2ccccc12.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline?
The InChIKey is LIMORUUJAVPIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N/c1-40(2,3)37-20-9-11-22-39(37)41-38-21-10-8-17-36(38)35-26-25-34(30-15-6-7-16-31(30)35)32-19-12-18-29-28-14-5-4-13-27(28)23-24-33(29)32/h4-26,41H,1-3H3.
What are the key properties of N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline?
N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline has a molecular weight of 527.71 g/mol, XLogP of 11.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-(4-phenanthren-1-ylnaphthalen-1-yl)aniline is sourced from PubChem (CID 170181069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).