N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine

C52H34N2 — CID 162481165

IUPACN-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-n3c4ccccc4c4ccccc43)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C52H34N2/c1-3-13-43-36(11-1)21-22-39-33-37(25-32-45(39)43)35-23-26-40(27-24-35)53(52-34-38-12-2-4-14-44(38)46-15-5-6-16-47(46)52)41-28-30-42(31-29-41)54-50-19-9-7-17-48(50)49-18-8-10-20-51(49)54/h1-34H/i23D,24D,26D,27D,28D,29D,30D,31D
InChIKeyYWUFETIEDZZYJJ-PZXDQVHTSA-N
MW694.91 g/mol
LogP14.53
Rot. Bonds5

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

N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine (PubChem CID 162481165) has the molecular formula C52H34N2 and a molecular weight of 694.91 g/mol. Its IUPAC name is N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
PubChem CID162481165
Molecular FormulaC52H34N2
Molecular Weight694.91 g/mol
Exact Mass694.32
IUPAC NameN-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-n3c4ccccc4c4ccccc43)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C52H34N2/c1-3-13-43-36(11-1)21-22-39-33-37(25-32-45(39)43)35-23-26-40(27-24-35)53(52-34-38-12-2-4-14-44(38)46-15-5-6-16-47(46)52)41-28-30-42(31-29-41)54-50-19-9-7-17-48(50)49-18-8-10-20-51(49)54/h1-34H/i23D,24D,26D,27D,28D,29D,30D,31D
InChIKeyYWUFETIEDZZYJJ-PZXDQVHTSA-N
XLogP14.53
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 514.53
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-(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-phenanthren-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
CID 162481371
N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine
CID 167419812
N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481231
N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739595
N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481392
N-naphthalen-1-yl-9-phenyl-N-[2,3,5,6-tetradeuterio-4-[6-(N-naphthalen-2-ylanilino)naphthalen-2-yl]phenyl]carbazol-2-amine
CID 163499652
N-naphthalen-2-yl-9-phenyl-N-[6-[2,3,5,6-tetradeuterio-4-(N-naphthalen-2-ylanilino)phenyl]naphthalen-2-yl]carbazol-2-amine
CID 163931277
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 59470040
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
CID 163572862

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
The IUPAC name of 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) is N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-n3c4ccccc4c4ccccc43)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
The InChIKey is YWUFETIEDZZYJJ-PZXDQVHTSA-N. The full InChI is InChI=1S/C52H34N2/c1-3-13-43-36(11-1)21-22-39-33-37(25-32-45(39)43)35-23-26-40(27-24-35)53(52-34-38-12-2-4-14-44(38)46-15-5-6-16-47(46)52)41-28-30-42(31-29-41)54-50-19-9-7-17-48(50)49-18-8-10-20-51(49)54/h1-34H/i23D,24D,26D,27D,28D,29D,30D,31D.
What are the key properties of N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine?
N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine has a molecular weight of 694.91 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbazol-9-yl-2,3,5,6-tetradeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).