N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline

C70H54N2 — CID 59413670

IUPACN-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
SMILESCC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc3c4ccccc4c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)cc3c2c1
InChIInChI=1S/C70H54N2/c1-70(2,3)55-36-45-64-66(54-34-43-61(44-35-54)72(57-24-14-7-15-25-57)59-39-30-52(31-40-59)50-20-10-5-11-21-50)47-68-63-27-17-16-26-62(63)65(48-69(68)67(64)46-55)53-32-41-60(42-33-53)71(56-22-12-6-13-23-56)58-37-28-51(29-38-58)49-18-8-4-9-19-49/h4-48H,1-3H3
InChIKeyLETOBHQHPYOVTI-UHFFFAOYSA-N
MW923.22 g/mol
LogP20.05
Rot. Bonds10

About N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline

N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline (PubChem CID 59413670) has the molecular formula C70H54N2 and a molecular weight of 923.22 g/mol. Its IUPAC name is N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
PubChem CID59413670
Molecular FormulaC70H54N2
Molecular Weight923.22 g/mol
Exact Mass922.43
IUPAC NameN-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
SMILESCC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc3c4ccccc4c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)cc3c2c1
InChIInChI=1S/C70H54N2/c1-70(2,3)55-36-45-64-66(54-34-43-61(44-35-54)72(57-24-14-7-15-25-57)59-39-30-52(31-40-59)50-20-10-5-11-21-50)47-68-63-27-17-16-26-62(63)65(48-69(68)67(64)46-55)53-32-41-60(42-33-53)71(56-22-12-6-13-23-56)58-37-28-51(29-38-58)49-18-8-4-9-19-49/h4-48H,1-3H3
InChIKeyLETOBHQHPYOVTI-UHFFFAOYSA-N
XLogP20.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.22
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
CID 58501303
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
12,27-ditert-butyl-7-N,22-N-bis(4-methylphenyl)-7-N,22-N-dinaphthalen-2-ylheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene-7,22-diamine;7-N,22-N-dinaphthalen-2-yl-7-N,22-N-bis(4-phenylphenyl)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10,12,14,16,19(24),20,22,25,27,29-pentadecaene-7,22-diamine
CID 160957553
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 170135686
N-(4-tert-butylphenyl)-5,6,8-triphenyl-N-(3-phenylphenyl)triphenylen-2-amine
CID 59308138
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline (CID 59413670) is N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline is CC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc3c4ccccc4c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)cc3c2c1.
What is the InChIKey of N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline?
The InChIKey is LETOBHQHPYOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N2/c1-70(2,3)55-36-45-64-66(54-34-43-61(44-35-54)72(57-24-14-7-15-25-57)59-39-30-52(31-40-59)50-20-10-5-11-21-50)47-68-63-27-17-16-26-62(63)65(48-69(68)67(64)46-55)53-32-41-60(42-33-53)71(56-22-12-6-13-23-56)58-37-28-51(29-38-58)49-18-8-4-9-19-49/h4-48H,1-3H3.
What are the key properties of N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline?
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline has a molecular weight of 923.22 g/mol, XLogP of 20.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 59413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).