N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine

C53H45N — CID 89083897

IUPACN-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2c(c4c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccccc5)c43)C=CCC2)cc1
InChIInChI=1S/C53H45N/c1-36-24-28-41(29-25-36)54(42-30-26-40(27-31-42)53(2,3)4)43-32-33-46-49(34-43)44-22-14-15-23-45(44)51-48(38-18-10-6-11-19-38)35-47(37-16-8-5-9-17-37)50(52(46)51)39-20-12-7-13-21-39/h5-13,15-21,23-35H,14,22H2,1-4H3
InChIKeyNSGRLJZKHIUBEM-UHFFFAOYSA-N
MW695.95 g/mol
LogP15.03
Rot. Bonds6

About N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine

N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine (PubChem CID 89083897) has the molecular formula C53H45N and a molecular weight of 695.95 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine
PubChem CID89083897
Molecular FormulaC53H45N
Molecular Weight695.95 g/mol
Exact Mass695.36
IUPAC NameN-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2c(c4c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccccc5)c43)C=CCC2)cc1
InChIInChI=1S/C53H45N/c1-36-24-28-41(29-25-36)54(42-30-26-40(27-31-42)53(2,3)4)43-32-33-46-49(34-43)44-22-14-15-23-45(44)51-48(38-18-10-6-11-19-38)35-47(37-16-8-5-9-17-37)50(52(46)51)39-20-12-7-13-21-39/h5-13,15-21,23-35H,14,22H2,1-4H3
InChIKeyNSGRLJZKHIUBEM-UHFFFAOYSA-N
XLogP15.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 515.03
H-Bond Donors ≤ 50
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-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine (CID 89083897) is N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2c(c4c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccccc5)c43)C=CCC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine?
The InChIKey is NSGRLJZKHIUBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N/c1-36-24-28-41(29-25-36)54(42-30-26-40(27-31-42)53(2,3)4)43-32-33-46-49(34-43)44-22-14-15-23-45(44)51-48(38-18-10-6-11-19-38)35-47(37-16-8-5-9-17-37)50(52(46)51)39-20-12-7-13-21-39/h5-13,15-21,23-35H,14,22H2,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine?
N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine has a molecular weight of 695.95 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(4-methylphenyl)-5,6,8-triphenyl-11,12-dihydrotriphenylen-2-amine is sourced from PubChem (CID 89083897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).