2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline

C70H49N — CID 172527554

IUPAC2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C70H49N/c1-6-18-52(19-7-1)64-45-37-59(48-68(64)55-24-12-4-13-25-55)50-30-39-61(40-31-50)71(63-43-34-58(35-44-63)70-66-29-17-16-28-57(66)36-47-67(70)54-22-10-3-11-23-54)62-41-32-51(33-42-62)60-38-46-65(53-20-8-2-9-21-53)69(49-60)56-26-14-5-15-27-56/h1-49H/i30D,31D,39D,40D
InChIKeyBJTDMPSHTHKTLI-HSBTUJHHSA-N
MW908.19 g/mol
LogP19.65
Rot. Bonds11

About 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline

2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527554) has the molecular formula C70H49N and a molecular weight of 908.19 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
PubChem CID172527554
Molecular FormulaC70H49N
Molecular Weight908.19 g/mol
Exact Mass907.41
IUPAC Name2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C70H49N/c1-6-18-52(19-7-1)64-45-37-59(48-68(64)55-24-12-4-13-25-55)50-30-39-61(40-31-50)71(63-43-34-58(35-44-63)70-66-29-17-16-28-57(66)36-47-67(70)54-22-10-3-11-23-54)62-41-32-51(33-42-62)60-38-46-65(53-20-8-2-9-21-53)69(49-60)56-26-14-5-15-27-56/h1-49H/i30D,31D,39D,40D
InChIKeyBJTDMPSHTHKTLI-HSBTUJHHSA-N
XLogP19.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.19
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetradeuterio-N-[4-(3,4-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526849
2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527971
2,3,5,6-tetradeuterio-N-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527065
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
N-[2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]naphthalen-2-amine
CID 172527119
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-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527032
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-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-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526883

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527554) is 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The InChIKey is BJTDMPSHTHKTLI-HSBTUJHHSA-N. The full InChI is InChI=1S/C70H49N/c1-6-18-52(19-7-1)64-45-37-59(48-68(64)55-24-12-4-13-25-55)50-30-39-61(40-31-50)71(63-43-34-58(35-44-63)70-66-29-17-16-28-57(66)36-47-67(70)54-22-10-3-11-23-54)62-41-32-51(33-42-62)60-38-46-65(53-20-8-2-9-21-53)69(49-60)56-26-14-5-15-27-56/h1-49H/i30D,31D,39D,40D.
What are the key properties of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 908.19 g/mol, XLogP of 19.65, 11 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-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).