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

C46H31N — CID 162481371

IUPACN-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C46H31N/c1-2-10-32(11-3-1)33-20-25-39(26-21-33)47(46-31-37-13-5-7-15-42(37)44-16-8-9-17-45(44)46)40-27-22-34(23-28-40)36-24-29-43-38(30-36)19-18-35-12-4-6-14-41(35)43/h1-31H/i20D,21D,25D,26D
InChIKeyLQHQYUYOWQEUJX-AGBJMWPVSA-N
MW601.79 g/mol
LogP13.10
Rot. Bonds5

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

N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine (PubChem CID 162481371) has the molecular formula C46H31N and a molecular weight of 601.79 g/mol. Its IUPAC name is N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
PubChem CID162481371
Molecular FormulaC46H31N
Molecular Weight601.79 g/mol
Exact Mass601.27
IUPAC NameN-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C46H31N/c1-2-10-32(11-3-1)33-20-25-39(26-21-33)47(46-31-37-13-5-7-15-42(37)44-16-8-9-17-45(44)46)40-27-22-34(23-28-40)36-24-29-43-38(30-36)19-18-35-12-4-6-14-41(35)43/h1-31H/i20D,21D,25D,26D
InChIKeyLQHQYUYOWQEUJX-AGBJMWPVSA-N
XLogP13.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 513.10
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

N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 162481177
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221
N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481244
N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481392
N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
CID 163547387
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481231
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-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 171451550
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline
CID 171451477
N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481165
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine (CID 162481371) is N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?
The InChIKey is LQHQYUYOWQEUJX-AGBJMWPVSA-N. The full InChI is InChI=1S/C46H31N/c1-2-10-32(11-3-1)33-20-25-39(26-21-33)47(46-31-37-13-5-7-15-42(37)44-16-8-9-17-45(44)46)40-27-22-34(23-28-40)36-24-29-43-38(30-36)19-18-35-12-4-6-14-41(35)43/h1-31H/i20D,21D,25D,26D.
What are the key properties of N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?
N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine has a molecular weight of 601.79 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).