N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline

C59H52N2 — CID 121420615

IUPACN-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline
SMILESCc1ccccc1CCc1ccccc1Nc1ccc(-c2c3ccccc3c(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C59H52N2/c1-40-15-5-6-16-41(40)25-26-42-17-7-12-22-54(42)60-48-34-29-45(30-35-48)58-51-21-11-10-20-50(51)57(52-38-33-47(39-53(52)58)59(2,3)4)46-31-36-49(37-32-46)61-55-23-13-8-18-43(55)27-28-44-19-9-14-24-56(44)61/h5-24,29-39,60H,25-28H2,1-4H3
InChIKeyWXRKYSNIBZBOOS-UHFFFAOYSA-N
MW789.08 g/mol
LogP16.03
Rot. Bonds8

About N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline

N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline (PubChem CID 121420615) has the molecular formula C59H52N2 and a molecular weight of 789.08 g/mol. Its IUPAC name is N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline.

Molecular Properties

Compound NameN-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline
PubChem CID121420615
Molecular FormulaC59H52N2
Molecular Weight789.08 g/mol
Exact Mass788.41
IUPAC NameN-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline
SMILESCc1ccccc1CCc1ccccc1Nc1ccc(-c2c3ccccc3c(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C59H52N2/c1-40-15-5-6-16-41(40)25-26-42-17-7-12-22-54(42)60-48-34-29-45(30-35-48)58-51-21-11-10-20-50(51)57(52-38-33-47(39-53(52)58)59(2,3)4)46-31-36-49(37-32-46)61-55-23-13-8-18-43(55)27-28-44-19-9-14-24-56(44)61/h5-24,29-39,60H,25-28H2,1-4H3
InChIKeyWXRKYSNIBZBOOS-UHFFFAOYSA-N
XLogP16.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 516.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline?
The IUPAC name of N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline (CID 121420615) is N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline.
What is the SMILES notation for N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline?
The canonical SMILES for N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline is Cc1ccccc1CCc1ccccc1Nc1ccc(-c2c3ccccc3c(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)c3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline?
The InChIKey is WXRKYSNIBZBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52N2/c1-40-15-5-6-16-41(40)25-26-42-17-7-12-22-54(42)60-48-34-29-45(30-35-48)58-51-21-11-10-20-50(51)57(52-38-33-47(39-53(52)58)59(2,3)4)46-31-36-49(37-32-46)61-55-23-13-8-18-43(55)27-28-44-19-9-14-24-56(44)61/h5-24,29-39,60H,25-28H2,1-4H3.
What are the key properties of N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline?
N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline has a molecular weight of 789.08 g/mol, XLogP of 16.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-tert-butyl-10-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]anthracen-9-yl]phenyl]-2-[2-(2-methylphenyl)ethyl]aniline is sourced from PubChem (CID 121420615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).