(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine

C53H36N2O2 — CID 129300906

IUPAC(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
SMILESC[C@@H]1Cc2c(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc1c4c23
InChIInChI=1S/C53H36N2O2/c1-33-32-43-45(55(36-16-6-3-7-17-36)47-23-13-21-41-39-19-9-11-25-49(39)57-53(41)47)30-27-34-26-28-42-44(31-29-37(33)51(42)50(34)43)54(35-14-4-2-5-15-35)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h2-31,33H,32H2,1H3/t33-/m1/s1
InChIKeyRQERYTXSMLUDGI-MGBGTMOVSA-N
MW732.88 g/mol
LogP15.39
Rot. Bonds6

About (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine

(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine (PubChem CID 129300906) has the molecular formula C53H36N2O2 and a molecular weight of 732.88 g/mol. Its IUPAC name is (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
PubChem CID129300906
Molecular FormulaC53H36N2O2
Molecular Weight732.88 g/mol
Exact Mass732.28
IUPAC Name(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
SMILESC[C@@H]1Cc2c(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc1c4c23
InChIInChI=1S/C53H36N2O2/c1-33-32-43-45(55(36-16-6-3-7-17-36)47-23-13-21-41-39-19-9-11-25-49(39)57-53(41)47)30-27-34-26-28-42-44(31-29-37(33)51(42)50(34)43)54(35-14-4-2-5-15-35)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h2-31,33H,32H2,1H3/t33-/m1/s1
InChIKeyRQERYTXSMLUDGI-MGBGTMOVSA-N
XLogP15.39
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-di(dibenzofuran-4-yl)-6-N-(6-methylcyclohexa-2,4-dien-1-yl)-1-N-phenylpyrene-1,6-diamine
CID 131993920
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[1-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]cyclopentyl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 146822139
N-phenyl-N-[6-[4-(N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012296
N-phenyl-N-[6-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012557
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
6-N-dibenzofuran-4-yl-1-N-(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
CID 144918751
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
N-[6-[4-(N-(2,4-diphenylphenyl)-4-methylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine;N-[6-[4-(4-methyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 161073690
N-phenanthren-1-yl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 118369410
1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-yl-4-trimethylsilylanilino)pyren-1-yl]amino]phenyl]-dimethylsilyl]ethyl-dimethylsilyl]phenyl]-6-N-(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 153297607
N-dibenzofuran-4-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126744

Frequently Asked Questions

What is the IUPAC name of (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
The IUPAC name of (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine (CID 129300906) is (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine.
What is the SMILES notation for (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
The canonical SMILES for (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine is C[C@@H]1Cc2c(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)ccc1c4c23.
What is the InChIKey of (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
The InChIKey is RQERYTXSMLUDGI-MGBGTMOVSA-N. The full InChI is InChI=1S/C53H36N2O2/c1-33-32-43-45(55(36-16-6-3-7-17-36)47-23-13-21-41-39-19-9-11-25-49(39)57-53(41)47)30-27-34-26-28-42-44(31-29-37(33)51(42)50(34)43)54(35-14-4-2-5-15-35)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h2-31,33H,32H2,1H3/t33-/m1/s1.
What are the key properties of (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine?
(4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine has a molecular weight of 732.88 g/mol, XLogP of 15.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-N,6-N-di(dibenzofuran-4-yl)-4-methyl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine is sourced from PubChem (CID 129300906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).