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

C40H27N — CID 162481231

IUPACN-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4ccc5ccccc5c4c3)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H27N/c1-2-12-33(13-3-1)41(40-27-32-11-5-7-15-36(32)37-16-8-9-17-38(37)40)34-24-22-28(23-25-34)31-21-20-30-19-18-29-10-4-6-14-35(29)39(30)26-31/h1-27H/i1D,2D,3D,12D,13D,22D,23D,24D,25D
InChIKeyOQVVSVJSVSOZGI-QFMUVLQBSA-N
MW530.72 g/mol
LogP11.44
Rot. Bonds4

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

N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine (PubChem CID 162481231) has the molecular formula C40H27N and a molecular weight of 530.72 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
PubChem CID162481231
Molecular FormulaC40H27N
Molecular Weight530.72 g/mol
Exact Mass530.27
IUPAC NameN-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4ccc5ccccc5c4c3)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H27N/c1-2-12-33(13-3-1)41(40-27-32-11-5-7-15-36(32)37-16-8-9-17-38(37)40)34-24-22-28(23-25-34)31-21-20-30-19-18-29-10-4-6-14-35(29)39(30)26-31/h1-27H/i1D,2D,3D,12D,13D,22D,23D,24D,25D
InChIKeyOQVVSVJSVSOZGI-QFMUVLQBSA-N
XLogP11.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 511.44
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-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-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 162481177
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481370
N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
CID 162481371
N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
CID 162481325
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine
CID 176757421
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-[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-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine;N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine;N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
CID 163681750
N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481244

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine (CID 162481231) is N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4ccc5ccccc5c4c3)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c1[2H].
What is the InChIKey of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
The InChIKey is OQVVSVJSVSOZGI-QFMUVLQBSA-N. The full InChI is InChI=1S/C40H27N/c1-2-12-33(13-3-1)41(40-27-32-11-5-7-15-36(32)37-16-8-9-17-38(37)40)34-24-22-28(23-25-34)31-21-20-30-19-18-29-10-4-6-14-35(29)39(30)26-31/h1-27H/i1D,2D,3D,12D,13D,22D,23D,24D,25D.
What are the key properties of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine has a molecular weight of 530.72 g/mol, XLogP of 11.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).