N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline

C54H37NO — CID 170128367

IUPACN-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
SMILESC1=CC2C=C(c3ccc(N(c4ccc(-c5ccc6ccc7oc8ccccc8c7c6c5)cc4)c4cccc(-c5ccccc5)c4)cc3)c3ccccc3C2C=C1
InChIInChI=1S/C54H37NO/c1-2-11-36(12-3-1)40-14-10-15-45(33-40)55(44-30-25-38(26-31-44)50-35-42-13-4-5-16-46(42)47-17-6-7-18-48(47)50)43-28-23-37(24-29-43)41-22-21-39-27-32-53-54(51(39)34-41)49-19-8-9-20-52(49)56-53/h1-35,42,46H
InChIKeyMFMLYPXICPQKOV-UHFFFAOYSA-N
MW715.90 g/mol
LogP14.81
Rot. Bonds6

About N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline

N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline (PubChem CID 170128367) has the molecular formula C54H37NO and a molecular weight of 715.90 g/mol. Its IUPAC name is N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline.

Molecular Properties

Compound NameN-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
PubChem CID170128367
Molecular FormulaC54H37NO
Molecular Weight715.90 g/mol
Exact Mass715.29
IUPAC NameN-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
SMILESC1=CC2C=C(c3ccc(N(c4ccc(-c5ccc6ccc7oc8ccccc8c7c6c5)cc4)c4cccc(-c5ccccc5)c4)cc3)c3ccccc3C2C=C1
InChIInChI=1S/C54H37NO/c1-2-11-36(12-3-1)40-14-10-15-45(33-40)55(44-30-25-38(26-31-44)50-35-42-13-4-5-16-46(42)47-17-6-7-18-48(47)50)43-28-23-37(24-29-43)41-22-21-39-27-32-53-54(51(39)34-41)49-19-8-9-20-52(49)56-53/h1-35,42,46H
InChIKeyMFMLYPXICPQKOV-UHFFFAOYSA-N
XLogP14.81
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-2-amine
CID 170030263
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170030395
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 170030346
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176616745
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170030567
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-6-phenyl-N-(3-phenylphenyl)naphthalen-2-amine
CID 170126684
N-[4-(5-naphthalen-2-ylnaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N,3-diphenylaniline
CID 176765144
3-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810427
N-phenyl-6-(5-phenylnaphtho[2,1-b][1]benzofuran-3-yl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 176765434
3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810276
N-[4-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 170127431

Frequently Asked Questions

What is the IUPAC name of N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline?
The IUPAC name of N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline (CID 170128367) is N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline.
What is the SMILES notation for N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline?
The canonical SMILES for N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline is C1=CC2C=C(c3ccc(N(c4ccc(-c5ccc6ccc7oc8ccccc8c7c6c5)cc4)c4cccc(-c5ccccc5)c4)cc3)c3ccccc3C2C=C1.
What is the InChIKey of N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline?
The InChIKey is MFMLYPXICPQKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37NO/c1-2-11-36(12-3-1)40-14-10-15-45(33-40)55(44-30-25-38(26-31-44)50-35-42-13-4-5-16-46(42)47-17-6-7-18-48(47)50)43-28-23-37(24-29-43)41-22-21-39-27-32-53-54(51(39)34-41)49-19-8-9-20-52(49)56-53/h1-35,42,46H.
What are the key properties of N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline?
N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline has a molecular weight of 715.90 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline is sourced from PubChem (CID 170128367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).