N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline

C64H43NO — CID 167235155

IUPACN-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
SMILESC1=CC2=c3ccccc3=C(c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)CC2C=C1
InChIInChI=1S/C64H43NO/c1-2-14-43(15-3-1)53-36-30-48(60-40-47-17-5-7-19-52(47)55-21-9-11-23-57(55)60)41-62(53)65(49-32-26-42(27-33-49)45-31-37-64-61(38-45)58-24-12-13-25-63(58)66-64)50-34-28-44(29-35-50)59-39-46-16-4-6-18-51(46)54-20-8-10-22-56(54)59/h1-38,40-41,46H,39H2
InChIKeyBYFMKRJEDUNTNC-UHFFFAOYSA-N
MW842.05 g/mol
LogP15.86
Rot. Bonds7

About N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline

N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline (PubChem CID 167235155) has the molecular formula C64H43NO and a molecular weight of 842.05 g/mol. Its IUPAC name is N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline.

Molecular Properties

Compound NameN-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
PubChem CID167235155
Molecular FormulaC64H43NO
Molecular Weight842.05 g/mol
Exact Mass841.33
IUPAC NameN-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
SMILESC1=CC2=c3ccccc3=C(c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)CC2C=C1
InChIInChI=1S/C64H43NO/c1-2-14-43(15-3-1)53-36-30-48(60-40-47-17-5-7-19-52(47)55-21-9-11-23-57(55)60)41-62(53)65(49-32-26-42(27-33-49)45-31-37-64-61(38-45)58-24-12-13-25-63(58)66-64)50-34-28-44(29-35-50)59-39-46-16-4-6-18-51(46)54-20-8-10-22-56(54)59/h1-38,40-41,46H,39H2
InChIKeyBYFMKRJEDUNTNC-UHFFFAOYSA-N
XLogP15.86
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.05
LogP ≤ 515.86
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-(3-dibenzofuran-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-2-amine
CID 167236593
N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-1-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167235297
N-(5-phenanthren-9-yl-2-phenylphenyl)-N-phenyldibenzofuran-3-amine
CID 167235145
3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162770449
N-(5-naphthalen-1-yl-2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 167234918
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
CID 167235443
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 88567900
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzofuran-2-amine
CID 167233976
N-(4-dibenzofuran-2-ylphenyl)-2-phenanthren-9-yl-3-phenyl-N-(4-phenylphenyl)aniline
CID 177274561
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
CID 167234101
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
CID 167235395
N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167234646

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
The IUPAC name of N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline (CID 167235155) is N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline.
What is the SMILES notation for N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
The canonical SMILES for N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline is C1=CC2=c3ccccc3=C(c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)CC2C=C1.
What is the InChIKey of N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
The InChIKey is BYFMKRJEDUNTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO/c1-2-14-43(15-3-1)53-36-30-48(60-40-47-17-5-7-19-52(47)55-21-9-11-23-57(55)60)41-62(53)65(49-32-26-42(27-33-49)45-31-37-64-61(38-45)58-24-12-13-25-63(58)66-64)50-34-28-44(29-35-50)59-39-46-16-4-6-18-51(46)54-20-8-10-22-56(54)59/h1-38,40-41,46H,39H2.
What are the key properties of N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline has a molecular weight of 842.05 g/mol, XLogP of 15.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline is sourced from PubChem (CID 167235155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).