N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine

C50H33N — CID 162481221

IUPACN-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C50H33N/c1-4-14-43-35(10-1)13-9-19-45(43)37-24-29-42(30-25-37)51(50-33-39-12-3-6-16-46(39)48-17-7-8-18-49(48)50)41-27-22-34(23-28-41)38-26-31-47-40(32-38)21-20-36-11-2-5-15-44(36)47/h1-33H/i22D,23D,27D,28D
InChIKeyPPVVGNMOQPRNOY-XVSLVTPKSA-N
MW651.85 g/mol
LogP14.26
Rot. Bonds5

About N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine

N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine (PubChem CID 162481221) has the molecular formula C50H33N and a molecular weight of 651.85 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
PubChem CID162481221
Molecular FormulaC50H33N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C50H33N/c1-4-14-43-35(10-1)13-9-19-45(43)37-24-29-42(30-25-37)51(50-33-39-12-3-6-16-46(39)48-17-7-8-18-49(48)50)41-27-22-34(23-28-41)38-26-31-47-40(32-38)21-20-36-11-2-5-15-44(36)47/h1-33H/i22D,23D,27D,28D
InChIKeyPPVVGNMOQPRNOY-XVSLVTPKSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 514.26
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-(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-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 171451550
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline
CID 171451477
2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527619
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
CID 163681752
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
CID 171451140
N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481392
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-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
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-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine (CID 162481221) is N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
The InChIKey is PPVVGNMOQPRNOY-XVSLVTPKSA-N. The full InChI is InChI=1S/C50H33N/c1-4-14-43-35(10-1)13-9-19-45(43)37-24-29-42(30-25-37)51(50-33-39-12-3-6-16-46(39)48-17-7-8-18-49(48)50)41-27-22-34(23-28-41)38-26-31-47-40(32-38)21-20-36-11-2-5-15-44(36)47/h1-33H/i22D,23D,27D,28D.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine has a molecular weight of 651.85 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).