3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine

C44H32N2 — CID 58370995

IUPAC3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)cc3c2cc(N(c2ccccc2)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C44H32N2/c1-6-18-33(19-7-1)41-30-38(45(34-20-8-2-9-21-34)35-22-10-3-11-23-35)31-42-39-28-16-17-29-40(39)44(32-43(41)42)46(36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-32H
InChIKeyQXCUZURLHVCTGH-UHFFFAOYSA-N
MW588.75 g/mol
LogP12.60
Rot. Bonds7

About 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine

3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine (PubChem CID 58370995) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine.

Molecular Properties

Compound Name3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine
PubChem CID58370995
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)cc3c2cc(N(c2ccccc2)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C44H32N2/c1-6-18-33(19-7-1)41-30-38(45(34-20-8-2-9-21-34)35-22-10-3-11-23-35)31-42-39-28-16-17-29-40(39)44(32-43(41)42)46(36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-32H
InChIKeyQXCUZURLHVCTGH-UHFFFAOYSA-N
XLogP12.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
N,N,4-triphenylnaphthalen-2-amine
CID 138623110
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655
N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
CID 89107181
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine?
The IUPAC name of 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine (CID 58370995) is 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine.
What is the SMILES notation for 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine?
The canonical SMILES for 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine is c1ccc(-c2cc(N(c3ccccc3)c3ccccc3)cc3c2cc(N(c2ccccc2)c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine?
The InChIKey is QXCUZURLHVCTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c1-6-18-33(19-7-1)41-30-38(45(34-20-8-2-9-21-34)35-22-10-3-11-23-35)31-42-39-28-16-17-29-40(39)44(32-43(41)42)46(36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-32H.
What are the key properties of 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine?
3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine has a molecular weight of 588.75 g/mol, XLogP of 12.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,9-N,9-N,1-pentakis-phenylphenanthrene-3,9-diamine is sourced from PubChem (CID 58370995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).