N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine

C64H43NO — CID 170133887

IUPACN-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine
SMILESC1=CC2Oc3cc(-c4cccc(-c5ccc(N(c6ccc(-c7cc(-c8cccc9ccccc89)c8ccccc8c7)cc6)c6cc7ccccc7c7ccccc67)cc5)c4)ccc3C2C=C1
InChIInChI=1S/C64H43NO/c1-4-19-53-44(13-1)16-12-25-57(53)61-39-50(38-48-14-2-6-21-55(48)61)43-29-34-52(35-30-43)65(62-40-49-15-3-5-20-54(49)56-22-7-8-23-58(56)62)51-32-27-42(28-33-51)45-17-11-18-46(37-45)47-31-36-60-59-24-9-10-26-63(59)66-64(60)41-47/h1-41,59,63H
InChIKeyVLVVXXNQIIXZST-UHFFFAOYSA-N
MW842.05 g/mol
LogP17.41
Rot. Bonds7

About N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine

N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine (PubChem CID 170133887) has the molecular formula C64H43NO and a molecular weight of 842.05 g/mol. Its IUPAC name is N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine
PubChem CID170133887
Molecular FormulaC64H43NO
Molecular Weight842.05 g/mol
Exact Mass841.33
IUPAC NameN-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine
SMILESC1=CC2Oc3cc(-c4cccc(-c5ccc(N(c6ccc(-c7cc(-c8cccc9ccccc89)c8ccccc8c7)cc6)c6cc7ccccc7c7ccccc67)cc5)c4)ccc3C2C=C1
InChIInChI=1S/C64H43NO/c1-4-19-53-44(13-1)16-12-25-57(53)61-39-50(38-48-14-2-6-21-55(48)61)43-29-34-52(35-30-43)65(62-40-49-15-3-5-20-54(49)56-22-7-8-23-58(56)62)51-32-27-42(28-33-51)45-17-11-18-46(37-45)47-31-36-60-59-24-9-10-26-63(59)66-64(60)41-47/h1-41,59,63H
InChIKeyVLVVXXNQIIXZST-UHFFFAOYSA-N
XLogP17.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.05
LogP ≤ 517.41
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-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 170134182
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916
N-[4-(4-dibenzofuran-4-ylnaphthalen-2-yl)phenyl]-N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]phenanthren-9-amine
CID 170133889
2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 170245066
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-N-[4-(3-phenylnaphthalen-1-yl)phenyl]phenanthren-9-amine
CID 170133722
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)naphthalen-2-yl]phenyl]phenanthren-9-amine
CID 170134223
2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170245080
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-(4-naphthalen-1-ylnaphthalen-1-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-9-amine
CID 166589643
8-[10-[4-(3-phenylnaphthalen-1-yl)phenyl]anthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 164841482

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine?
The IUPAC name of N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine (CID 170133887) is N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine.
What is the SMILES notation for N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine?
The canonical SMILES for N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine is C1=CC2Oc3cc(-c4cccc(-c5ccc(N(c6ccc(-c7cc(-c8cccc9ccccc89)c8ccccc8c7)cc6)c6cc7ccccc7c7ccccc67)cc5)c4)ccc3C2C=C1.
What is the InChIKey of N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine?
The InChIKey is VLVVXXNQIIXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO/c1-4-19-53-44(13-1)16-12-25-57(53)61-39-50(38-48-14-2-6-21-55(48)61)43-29-34-52(35-30-43)65(62-40-49-15-3-5-20-54(49)56-22-7-8-23-58(56)62)51-32-27-42(28-33-51)45-17-11-18-46(37-45)47-31-36-60-59-24-9-10-26-63(59)66-64(60)41-47/h1-41,59,63H.
What are the key properties of N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine?
N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine has a molecular weight of 842.05 g/mol, XLogP of 17.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylnaphthalen-2-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 170133887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).