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

C52H35N — CID 162481244

IUPACN-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C52H35N/c1-2-13-36(14-3-1)39-17-12-18-40(33-39)37-25-29-43(30-26-37)53(52-35-42-16-5-7-20-46(42)48-22-10-11-24-50(48)52)44-31-27-38(28-32-44)51-34-41-15-4-6-19-45(41)47-21-8-9-23-49(47)51/h1-35H/i27D,28D,31D,32D
InChIKeyPLRMXEAFRGGUGY-UXAFZMSYSA-N
MW677.88 g/mol
LogP14.77
Rot. Bonds6

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

N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (PubChem CID 162481244) has the molecular formula C52H35N and a molecular weight of 677.88 g/mol. Its IUPAC name is N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
PubChem CID162481244
Molecular FormulaC52H35N
Molecular Weight677.88 g/mol
Exact Mass677.30
IUPAC NameN-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C52H35N/c1-2-13-36(14-3-1)39-17-12-18-40(33-39)37-25-29-43(30-26-37)53(52-35-42-16-5-7-20-46(42)48-22-10-11-24-50(48)52)44-31-27-38(28-32-44)51-34-41-15-4-6-19-45(41)47-21-8-9-23-49(47)51/h1-35H/i27D,28D,31D,32D
InChIKeyPLRMXEAFRGGUGY-UXAFZMSYSA-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 ≤ 500677.88
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

N-(4-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
CID 162481371
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171452534
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-(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-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221
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
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
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452726

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (CID 162481244) is N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The InChIKey is PLRMXEAFRGGUGY-UXAFZMSYSA-N. The full InChI is InChI=1S/C52H35N/c1-2-13-36(14-3-1)39-17-12-18-40(33-39)37-25-29-43(30-26-37)53(52-35-42-16-5-7-20-46(42)48-22-10-11-24-50(48)52)44-31-27-38(28-32-44)51-34-41-15-4-6-19-45(41)47-21-8-9-23-49(47)51/h1-35H/i27D,28D,31D,32D.
What are the key properties of N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine has a molecular weight of 677.88 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 N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).