2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

C44H31N — CID 171451985

IUPAC2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C44H31N/c1-2-10-32(11-3-1)34-22-26-40(27-23-34)45(41-28-24-36(25-29-41)44-19-9-15-35-13-6-7-18-43(35)44)42-17-8-16-38(31-42)39-21-20-33-12-4-5-14-37(33)30-39/h1-31H/i8D,16D,17D,22D,23D,26D,27D,31D
InChIKeyBLBKIHATBMZXDB-VCOPRVELSA-N
MW581.79 g/mol
LogP12.46
Rot. Bonds6

About 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (PubChem CID 171451985) has the molecular formula C44H31N and a molecular weight of 581.79 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
PubChem CID171451985
Molecular FormulaC44H31N
Molecular Weight581.79 g/mol
Exact Mass581.30
IUPAC Name2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C44H31N/c1-2-10-32(11-3-1)34-22-26-40(27-23-34)45(41-28-24-36(25-29-41)44-19-9-15-35-13-6-7-18-43(35)44)42-17-8-16-38(31-42)39-21-20-33-12-4-5-14-37(33)30-39/h1-31H/i8D,16D,17D,22D,23D,26D,27D,31D
InChIKeyBLBKIHATBMZXDB-VCOPRVELSA-N
XLogP12.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.79
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 171450936
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451876
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527786
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171452169
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452597
2,3,4,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-5-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171452622
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451945
N-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 171451497
N-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphthalen-1-amine
CID 171450965
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 172527582
2,3,4,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-5-naphthalen-2-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452863
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171451292

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (CID 171451985) is 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The canonical SMILES for 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is [2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H].
What is the InChIKey of 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The InChIKey is BLBKIHATBMZXDB-VCOPRVELSA-N. The full InChI is InChI=1S/C44H31N/c1-2-10-32(11-3-1)34-22-26-40(27-23-34)45(41-28-24-36(25-29-41)44-19-9-15-35-13-6-7-18-43(35)44)42-17-8-16-38(31-42)39-21-20-33-12-4-5-14-37(33)30-39/h1-31H/i8D,16D,17D,22D,23D,26D,27D,31D.
What are the key properties of 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline has a molecular weight of 581.79 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is sourced from PubChem (CID 171451985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).