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

C50H36N2 — CID 163763918

IUPACN-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccccc2)c2ccccc2)c([2H])c([2H])c1-c1ccc(-c2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C50H36N2/c1-4-15-42(16-5-1)51(43-17-6-2-7-18-43)45-32-28-39(29-33-45)37-24-26-38(27-25-37)40-30-34-46(35-31-40)52(44-19-8-3-9-20-44)50-36-41-14-10-11-21-47(41)48-22-12-13-23-49(48)50/h1-36H/i28D,29D,32D,33D
InChIKeyCOIKCCBHNBWMOP-NIAACOHHSA-N
MW668.88 g/mol
LogP14.27
Rot. Bonds8

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

N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine (PubChem CID 163763918) has the molecular formula C50H36N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
PubChem CID163763918
Molecular FormulaC50H36N2
Molecular Weight668.88 g/mol
Exact Mass668.31
IUPAC NameN-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccccc2)c2ccccc2)c([2H])c([2H])c1-c1ccc(-c2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C50H36N2/c1-4-15-42(16-5-1)51(43-17-6-2-7-18-43)45-32-28-39(29-33-45)37-24-26-38(27-25-37)40-30-34-46(35-31-40)52(44-19-8-3-9-20-44)50-36-41-14-10-11-21-47(41)48-22-12-13-23-49(48)50/h1-36H/i28D,29D,32D,33D
InChIKeyCOIKCCBHNBWMOP-NIAACOHHSA-N
XLogP14.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
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-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
CID 163547387
N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481244
N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine
CID 163727433
N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
CID 162481325
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812
N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481392
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine?
The IUPAC name of N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine (CID 163763918) is N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine.
What is the SMILES notation for N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine?
The canonical SMILES for N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccccc2)c2ccccc2)c([2H])c([2H])c1-c1ccc(-c2ccc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine?
The InChIKey is COIKCCBHNBWMOP-NIAACOHHSA-N. The full InChI is InChI=1S/C50H36N2/c1-4-15-42(16-5-1)51(43-17-6-2-7-18-43)45-32-28-39(29-33-45)37-24-26-38(27-25-37)40-30-34-46(35-31-40)52(44-19-8-3-9-20-44)50-36-41-14-10-11-21-47(41)48-22-12-13-23-49(48)50/h1-36H/i28D,29D,32D,33D.
What are the key properties of N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine?
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine has a molecular weight of 668.88 g/mol, XLogP of 14.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine is sourced from PubChem (CID 163763918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).