N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine

C44H29N — CID 171452706

IUPACN-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine
SMILES[2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(ccc4ccccc43)c2)c1[2H]
InChIInChI=1S/C44H29N/c1-4-15-39-30(9-1)12-8-18-42(39)33-13-7-14-36(27-33)45(37-23-25-43-34(28-37)21-19-31-10-2-5-16-40(31)43)38-24-26-44-35(29-38)22-20-32-11-3-6-17-41(32)44/h1-29H/i7D,13D,14D,27D
InChIKeyILSHZLIDPUCAKJ-BYOIXOJOSA-N
MW575.75 g/mol
LogP12.59
Rot. Bonds4

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

N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine (PubChem CID 171452706) has the molecular formula C44H29N and a molecular weight of 575.75 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine
PubChem CID171452706
Molecular FormulaC44H29N
Molecular Weight575.75 g/mol
Exact Mass575.26
IUPAC NameN-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine
SMILES[2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(ccc4ccccc43)c2)c1[2H]
InChIInChI=1S/C44H29N/c1-4-15-39-30(9-1)12-8-18-42(39)33-13-7-14-36(27-33)45(37-23-25-43-34(28-37)21-19-31-10-2-5-16-40(31)43)38-24-26-44-35(29-38)22-20-32-11-3-6-17-41(32)44/h1-29H/i7D,13D,14D,27D
InChIKeyILSHZLIDPUCAKJ-BYOIXOJOSA-N
XLogP12.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 512.59
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

2,3,4,6-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-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171451292
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-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451313
9,9-dimethyl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171452264
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-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
9,9-dimethyl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]fluoren-2-amine
CID 171451823
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
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451334
9,9-dimethyl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 171452575
N-(3-naphthalen-1-ylphenyl)-9,9-diphenyl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451470

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine?
The IUPAC name of N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine (CID 171452706) is N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine?
The canonical SMILES for N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(ccc4ccccc43)c2)c1[2H].
What is the InChIKey of N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine?
The InChIKey is ILSHZLIDPUCAKJ-BYOIXOJOSA-N. The full InChI is InChI=1S/C44H29N/c1-4-15-39-30(9-1)12-8-18-42(39)33-13-7-14-36(27-33)45(37-23-25-43-34(28-37)21-19-31-10-2-5-16-40(31)43)38-24-26-44-35(29-38)22-20-32-11-3-6-17-41(32)44/h1-29H/i7D,13D,14D,27D.
What are the key properties of N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine?
N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine has a molecular weight of 575.75 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)phenanthren-2-amine is sourced from PubChem (CID 171452706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).