N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine

C51H37NO — CID 170140186

IUPACN-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=CC=C4c5ccccc5OC4C3)c3ccc(-c4cccc5ccc6c7ccccc7ccc6c45)cc3)cc21
InChIInChI=1S/C51H37NO/c1-51(2)46-16-7-5-13-41(46)42-28-24-36(30-47(42)51)52(37-25-29-44-43-14-6-8-17-48(43)53-49(44)31-37)35-22-18-33(19-23-35)39-15-9-11-34-21-26-40-38-12-4-3-10-32(38)20-27-45(40)50(34)39/h3-30,49H,31H2,1-2H3
InChIKeyIQRRALGLKGCSFH-UHFFFAOYSA-N
MW679.86 g/mol
LogP13.39
Rot. Bonds4

About N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine

N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine (PubChem CID 170140186) has the molecular formula C51H37NO and a molecular weight of 679.86 g/mol. Its IUPAC name is N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine
PubChem CID170140186
Molecular FormulaC51H37NO
Molecular Weight679.86 g/mol
Exact Mass679.29
IUPAC NameN-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=CC=C4c5ccccc5OC4C3)c3ccc(-c4cccc5ccc6c7ccccc7ccc6c45)cc3)cc21
InChIInChI=1S/C51H37NO/c1-51(2)46-16-7-5-13-41(46)42-28-24-36(30-47(42)51)52(37-25-29-44-43-14-6-8-17-48(43)53-49(44)31-37)35-22-18-33(19-23-35)39-15-9-11-34-21-26-40-38-12-4-3-10-32(38)20-27-45(40)50(34)39/h3-30,49H,31H2,1-2H3
InChIKeyIQRRALGLKGCSFH-UHFFFAOYSA-N
XLogP13.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 513.39
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-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 170140187
9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118368668
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 170139523
N-(4-chrysen-1-ylphenyl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170140156
N,N-bis(9,9-dimethylfluoren-2-yl)chrysen-2-amine
CID 170139827
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170675874
9,9-dimethyl-N-[3-phenanthren-1-yl-2-(4-phenylphenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177274610
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(3-phenanthren-1-ylphenyl)fluoren-2-amine
CID 170215462
N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)fluoren-2-amine
CID 118369468
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170140151
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]fluoren-2-amine
CID 166956448
9,9-dimethyl-N,N-bis(4-phenanthren-3-ylphenyl)fluoren-2-amine
CID 142614599

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine?
The IUPAC name of N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine (CID 170140186) is N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine.
What is the SMILES notation for N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine?
The canonical SMILES for N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine is CC1(C)c2ccccc2-c2ccc(N(C3=CC=C4c5ccccc5OC4C3)c3ccc(-c4cccc5ccc6c7ccccc7ccc6c45)cc3)cc21.
What is the InChIKey of N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine?
The InChIKey is IQRRALGLKGCSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NO/c1-51(2)46-16-7-5-13-41(46)42-28-24-36(30-47(42)51)52(37-25-29-44-43-14-6-8-17-48(43)53-49(44)31-37)35-22-18-33(19-23-35)39-15-9-11-34-21-26-40-38-12-4-3-10-32(38)20-27-45(40)50(34)39/h3-30,49H,31H2,1-2H3.
What are the key properties of N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine?
N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine has a molecular weight of 679.86 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4,4a-dihydrodibenzofuran-3-amine is sourced from PubChem (CID 170140186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).