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

C52H33NO — CID 162481227

IUPACN-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C52H33NO/c1-3-14-40-36(12-1)32-49(45-18-6-5-16-43(40)45)35-26-30-39(31-27-35)53(50-33-37-13-2-4-15-41(37)44-17-7-8-19-46(44)50)38-28-24-34(25-29-38)42-21-11-22-48-47-20-9-10-23-51(47)54-52(42)48/h1-33H/i26D,27D,30D,31D
InChIKeyMKLZXFFADSIHFP-QIJGNLRCSA-N
MW691.87 g/mol
LogP15.00
Rot. Bonds5

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

N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (PubChem CID 162481227) has the molecular formula C52H33NO and a molecular weight of 691.87 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
PubChem CID162481227
Molecular FormulaC52H33NO
Molecular Weight691.87 g/mol
Exact Mass691.28
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C52H33NO/c1-3-14-40-36(12-1)32-49(45-18-6-5-16-43(40)45)35-26-30-39(31-27-35)53(50-33-37-13-2-4-15-41(37)44-17-7-8-19-46(44)50)38-28-24-34(25-29-38)42-21-11-22-48-47-20-9-10-23-51(47)54-52(42)48/h1-33H/i26D,27D,30D,31D
InChIKeyMKLZXFFADSIHFP-QIJGNLRCSA-N
XLogP15.00
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 515.00
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-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-1-ylphenyl)phenanthren-9-amine;N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)phenanthren-9-amine;N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 163783500
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-9-amine
CID 155119875
N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
CID 163761813
4-dibenzofuran-4-yl-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 155303641
N-[4-(1-dibenzofuran-4-ylnaphthalen-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine
CID 170134082
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)naphthalen-2-yl]phenyl]phenanthren-9-amine
CID 170134223
2,3,5,6-tetradeuterio-N-(2-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 171452589
N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)naphthalen-1-amine
CID 170676895
N-[4-(2-dibenzofuran-4-ylnaphthalen-1-yl)phenyl]-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenanthren-9-amine
CID 170133970
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenanthren-9-amine
CID 139545332
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-4-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 171452595
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-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (CID 162481227) is N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The InChIKey is MKLZXFFADSIHFP-QIJGNLRCSA-N. The full InChI is InChI=1S/C52H33NO/c1-3-14-40-36(12-1)32-49(45-18-6-5-16-43(40)45)35-26-30-39(31-27-35)53(50-33-37-13-2-4-15-41(37)44-17-7-8-19-46(44)50)38-28-24-34(25-29-38)42-21-11-22-48-47-20-9-10-23-51(47)54-52(42)48/h1-33H/i26D,27D,30D,31D.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?
N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine has a molecular weight of 691.87 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).