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

C44H29N — CID 162481392

IUPACN-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C44H29N/c1-2-11-34-27-38(26-23-30(34)9-1)45(44-29-36-12-4-6-14-40(36)41-15-7-8-16-42(41)44)37-24-21-31(22-25-37)35-20-19-33-18-17-32-10-3-5-13-39(32)43(33)28-35/h1-29H/i21D,22D,24D,25D
InChIKeyQDVDYNONTWBKSB-YVFZWGAPSA-N
MW575.75 g/mol
LogP12.59
Rot. Bonds4

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

N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine (PubChem CID 162481392) has the molecular formula C44H29N and a molecular weight of 575.75 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
PubChem CID162481392
Molecular FormulaC44H29N
Molecular Weight575.75 g/mol
Exact Mass575.26
IUPAC NameN-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
SMILES[2H]c1c([2H])c(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C44H29N/c1-2-11-34-27-38(26-23-30(34)9-1)45(44-29-36-12-4-6-14-40(36)41-15-7-8-16-42(41)44)37-24-21-31(22-25-37)35-20-19-33-18-17-32-10-3-5-13-39(32)43(33)28-35/h1-29H/i21D,22D,24D,25D
InChIKeyQDVDYNONTWBKSB-YVFZWGAPSA-N
XLogP12.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 512.59
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-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481231
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-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 162481221
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918
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
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-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
CID 162481325
N-[4-(3-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481244
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-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
CID 171450906
4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-2-ylanilino)anilino]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine;4-N-naphthalen-2-yl-1-N-[4-[4-[4-[naphthalen-2-yl(phenanthren-9-yl)amino]-N-phenanthren-9-ylanilino]phenyl]phenyl]-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine;1-N-naphthalen-1-yl-1-N-[4-[4-[N-naphthalen-1-yl-4-(N-phenanthren-9-ylanilino)anilino]phenyl]phenyl]-4-N-phenanthren-9-yl-4-N-phenylbenzene-1,4-diamine
CID 160725263

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine (CID 162481392) is N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
The InChIKey is QDVDYNONTWBKSB-YVFZWGAPSA-N. The full InChI is InChI=1S/C44H29N/c1-2-11-34-27-38(26-23-30(34)9-1)45(44-29-36-12-4-6-14-40(36)41-15-7-8-16-42(41)44)37-24-21-31(22-25-37)35-20-19-33-18-17-32-10-3-5-13-39(32)43(33)28-35/h1-29H/i21D,22D,24D,25D.
What are the key properties of N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine?
N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine has a molecular weight of 575.75 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).