2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline

C64H43N — CID 172527904

IUPAC2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C64H43N/c1-2-13-48(14-3-1)60-41-34-49-15-6-9-19-59(49)64(60)51-32-39-57(40-33-51)65(56-37-30-50(31-38-56)63-43-54-17-7-8-18-58(54)61-20-10-11-21-62(61)63)55-35-28-46(29-36-55)45-22-24-47(25-23-45)53-27-26-44-12-4-5-16-52(44)42-53/h1-43H/i28D,29D,30D,31D,32D,33D,35D,36D,37D,38D,39D,40D
InChIKeyNMBSAVFNZFZAQX-VDBKWJKFSA-N
MW838.13 g/mol
LogP18.10
Rot. Bonds8

About 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline

2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527904) has the molecular formula C64H43N and a molecular weight of 838.13 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
PubChem CID172527904
Molecular FormulaC64H43N
Molecular Weight838.13 g/mol
Exact Mass837.41
IUPAC Name2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C64H43N/c1-2-13-48(14-3-1)60-41-34-49-15-6-9-19-59(49)64(60)51-32-39-57(40-33-51)65(56-37-30-50(31-38-56)63-43-54-17-7-8-18-58(54)61-20-10-11-21-62(61)63)55-35-28-46(29-36-55)45-22-24-47(25-23-45)53-27-26-44-12-4-5-16-52(44)42-53/h1-43H/i28D,29D,30D,31D,32D,33D,35D,36D,37D,38D,39D,40D
InChIKeyNMBSAVFNZFZAQX-VDBKWJKFSA-N
XLogP18.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.13
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline with MolForge

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Related Compounds

2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527229
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527288
2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline
CID 172527082
2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527754
2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526883
2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
CID 172527858
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527560
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-4-(1-phenylnaphthalen-2-yl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 172526902
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527741
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527207
2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526866
N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]naphthalen-2-amine
CID 172527440

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527904) is 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The InChIKey is NMBSAVFNZFZAQX-VDBKWJKFSA-N. The full InChI is InChI=1S/C64H43N/c1-2-13-48(14-3-1)60-41-34-49-15-6-9-19-59(49)64(60)51-32-39-57(40-33-51)65(56-37-30-50(31-38-56)63-43-54-17-7-8-18-58(54)61-20-10-11-21-62(61)63)55-35-28-46(29-36-55)45-22-24-47(25-23-45)53-27-26-44-12-4-5-16-52(44)42-53/h1-43H/i28D,29D,30D,31D,32D,33D,35D,36D,37D,38D,39D,40D.
What are the key properties of 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 838.13 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).