N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine

C56H51N — CID 89083639

IUPACN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine
SMILESCC(C)(C)C1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)c(-c4ccccc4)cc(-c4ccccc4)c32)CC1
InChIInChI=1S/C56H51N/c1-55(2,3)41-26-30-43(31-27-41)57(44-32-28-42(29-33-44)56(4,5)6)45-34-35-48-51(36-45)46-24-16-17-25-47(46)54-52(40-22-14-9-15-23-40)49(38-18-10-7-11-19-38)37-50(53(48)54)39-20-12-8-13-21-39/h7-28,30-32,34-37H,29,33H2,1-6H3
InChIKeyKZTCFMBZPQDABV-UHFFFAOYSA-N
MW738.03 g/mol
LogP16.23
Rot. Bonds6

About N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine

N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine (PubChem CID 89083639) has the molecular formula C56H51N and a molecular weight of 738.03 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine
PubChem CID89083639
Molecular FormulaC56H51N
Molecular Weight738.03 g/mol
Exact Mass737.40
IUPAC NameN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine
SMILESCC(C)(C)C1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)c(-c4ccccc4)cc(-c4ccccc4)c32)CC1
InChIInChI=1S/C56H51N/c1-55(2,3)41-26-30-43(31-27-41)57(44-32-28-42(29-33-44)56(4,5)6)45-34-35-48-51(36-45)46-24-16-17-25-47(46)54-52(40-22-14-9-15-23-40)49(38-18-10-7-11-19-38)37-50(53(48)54)39-20-12-8-13-21-39/h7-28,30-32,34-37H,29,33H2,1-6H3
InChIKeyKZTCFMBZPQDABV-UHFFFAOYSA-N
XLogP16.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.03
LogP ≤ 516.23
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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Related Compounds

N-(4-tert-butylphenyl)-5,6,8-triphenyl-N-(3-phenylphenyl)triphenylen-2-amine
CID 59308138
6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 89152592
N-(4-tert-butylphenyl)-N-naphthalen-1-yl-5,7,8-triphenyltriphenylen-2-amine
CID 59308259
N-(4-tert-butylphenyl)-5,6,8-triphenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yltriphenylen-2-amine
CID 59307655
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N-(4-methoxyphenyl)-5,6,8-triphenyl-N-[4-(trifluoromethyl)phenyl]triphenylen-2-amine
CID 59307848
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 155483675
4-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
N-naphthalen-2-yl-N,5,7,8-tetraphenyltriphenylen-2-amine
CID 59308327
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
N-(1,2-dihydroacenaphthylen-5-yl)-N-(3-methylphenyl)-5,6,8-triphenyltriphenylen-2-amine
CID 59308597
4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308354

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine?
The IUPAC name of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine (CID 89083639) is N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine.
What is the SMILES notation for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine?
The canonical SMILES for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine is CC(C)(C)C1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)c(-c4ccccc4)cc(-c4ccccc4)c32)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine?
The InChIKey is KZTCFMBZPQDABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N/c1-55(2,3)41-26-30-43(31-27-41)57(44-32-28-42(29-33-44)56(4,5)6)45-34-35-48-51(36-45)46-24-16-17-25-47(46)54-52(40-22-14-9-15-23-40)49(38-18-10-7-11-19-38)37-50(53(48)54)39-20-12-8-13-21-39/h7-28,30-32,34-37H,29,33H2,1-6H3.
What are the key properties of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine?
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine has a molecular weight of 738.03 g/mol, XLogP of 16.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine is sourced from PubChem (CID 89083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).