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

C50H35N — CID 172526894

IUPAC2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C50H35N/c1-3-12-36(13-4-1)37-22-29-43(30-23-37)51(44-31-24-41(25-32-44)47-21-11-18-38-16-7-9-19-46(38)47)45-33-26-42(27-34-45)50-48-20-10-8-17-40(48)28-35-49(50)39-14-5-2-6-15-39/h1-35H/i22D,23D,29D,30D
InChIKeyOVKJFFCRMHZYOK-KKROGAFZSA-N
MW653.86 g/mol
LogP14.13
Rot. Bonds7

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

2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172526894) has the molecular formula C50H35N and a molecular weight of 653.86 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
PubChem CID172526894
Molecular FormulaC50H35N
Molecular Weight653.86 g/mol
Exact Mass653.30
IUPAC Name2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C50H35N/c1-3-12-36(13-4-1)37-22-29-43(30-23-37)51(44-31-24-41(25-32-44)47-21-11-18-38-16-7-9-19-46(38)47)45-33-26-42(27-34-45)50-48-20-10-8-17-40(48)28-35-49(50)39-14-5-2-6-15-39/h1-35H/i22D,23D,29D,30D
InChIKeyOVKJFFCRMHZYOK-KKROGAFZSA-N
XLogP14.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 172527502
2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527562
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-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527428
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527834
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527714
N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 172527140
2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527619
4-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527780
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-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527136
2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 172527497

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172526894) is 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
The InChIKey is OVKJFFCRMHZYOK-KKROGAFZSA-N. The full InChI is InChI=1S/C50H35N/c1-3-12-36(13-4-1)37-22-29-43(30-23-37)51(44-31-24-41(25-32-44)47-21-11-18-38-16-7-9-19-46(38)47)45-33-26-42(27-34-45)50-48-20-10-8-17-40(48)28-35-49(50)39-14-5-2-6-15-39/h1-35H/i22D,23D,29D,30D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 653.86 g/mol, XLogP of 14.13, 7 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-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172526894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).