2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline

C52H35N — CID 162481154

IUPAC2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccccc2-c2ccccc2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C52H35N/c1-2-14-36(15-3-1)45-20-12-13-25-52(45)53(41-30-26-37(27-31-41)50-34-39-16-4-6-18-43(39)46-21-8-10-23-48(46)50)42-32-28-38(29-33-42)51-35-40-17-5-7-19-44(40)47-22-9-11-24-49(47)51/h1-35H/i26D,27D,28D,29D,30D,31D,32D,33D
InChIKeyJPHZMKGRZMZSQG-WCOOFHMISA-N
MW681.91 g/mol
LogP14.77
Rot. Bonds6

About 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline

2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline (PubChem CID 162481154) has the molecular formula C52H35N and a molecular weight of 681.91 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
PubChem CID162481154
Molecular FormulaC52H35N
Molecular Weight681.91 g/mol
Exact Mass681.33
IUPAC Name2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccccc2-c2ccccc2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C52H35N/c1-2-14-36(15-3-1)45-20-12-13-25-52(45)53(41-30-26-37(27-31-41)50-34-39-16-4-6-18-43(39)46-21-8-10-23-48(46)50)42-32-28-38(29-33-42)51-35-40-17-5-7-19-44(40)47-22-9-11-24-49(47)51/h1-35H/i26D,27D,28D,29D,30D,31D,32D,33D
InChIKeyJPHZMKGRZMZSQG-WCOOFHMISA-N
XLogP14.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.91
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline
CID 171451347
N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481244
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481370
2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 171452550
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451055
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171451704
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
2,3,5,6-tetradeuterio-N,N-diphenyl-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-(2-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 163689663
2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 171451836
N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
CID 163681752

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline (CID 162481154) is 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccccc2-c2ccccc2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?
The InChIKey is JPHZMKGRZMZSQG-WCOOFHMISA-N. The full InChI is InChI=1S/C52H35N/c1-2-14-36(15-3-1)45-20-12-13-25-52(45)53(41-30-26-37(27-31-41)50-34-39-16-4-6-18-43(39)46-21-8-10-23-48(46)50)42-32-28-38(29-33-42)51-35-40-17-5-7-19-44(40)47-22-9-11-24-49(47)51/h1-35H/i26D,27D,28D,29D,30D,31D,32D,33D.
What are the key properties of 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?
2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline has a molecular weight of 681.91 g/mol, XLogP of 14.77, 6 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-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 162481154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).