N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine

C66H43NS — CID 169063529

IUPACN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc(-c5ccc(-c6ccc7ccccc7c6)cc5)cc4)c4cccc5sc6ccccc6c45)ccc3c3ccccc23)cc1
InChIInChI=1S/C66H43NS/c1-3-17-48(18-4-1)64-57-24-10-9-23-55(57)56-41-38-52(43-59(56)65(64)49-19-5-2-6-20-49)54-22-11-13-26-60(54)67(61-27-15-29-63-66(61)58-25-12-14-28-62(58)68-63)53-39-36-46(37-40-53)45-30-32-47(33-31-45)51-35-34-44-16-7-8-21-50(44)42-51/h1-43H
InChIKeyGELOULHIFYEUJR-UHFFFAOYSA-N
MW882.14 g/mol
LogP19.32
Rot. Bonds8

About N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine (PubChem CID 169063529) has the molecular formula C66H43NS and a molecular weight of 882.14 g/mol. Its IUPAC name is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
PubChem CID169063529
Molecular FormulaC66H43NS
Molecular Weight882.14 g/mol
Exact Mass881.31
IUPAC NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc(-c5ccc(-c6ccc7ccccc7c6)cc5)cc4)c4cccc5sc6ccccc6c45)ccc3c3ccccc23)cc1
InChIInChI=1S/C66H43NS/c1-3-17-48(18-4-1)64-57-24-10-9-23-55(57)56-41-38-52(43-59(56)65(64)49-19-5-2-6-20-49)54-22-11-13-26-60(54)67(61-27-15-29-63-66(61)58-25-12-14-28-62(58)68-63)53-39-36-46(37-40-53)45-30-32-47(33-31-45)51-35-34-44-16-7-8-21-50(44)42-51/h1-43H
InChIKeyGELOULHIFYEUJR-UHFFFAOYSA-N
XLogP19.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.14
LogP ≤ 519.32
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-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 169061858
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 169063864
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062758
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]phenanthren-9-amine
CID 169062894
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzofuran-1-amine
CID 169064515
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
CID 169063310
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062517
N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167086900
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 167325681
N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167086931

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine (CID 169063529) is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc(-c5ccc(-c6ccc7ccccc7c6)cc5)cc4)c4cccc5sc6ccccc6c45)ccc3c3ccccc23)cc1.
What is the InChIKey of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine?
The InChIKey is GELOULHIFYEUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43NS/c1-3-17-48(18-4-1)64-57-24-10-9-23-55(57)56-41-38-52(43-59(56)65(64)49-19-5-2-6-20-49)54-22-11-13-26-60(54)67(61-27-15-29-63-66(61)58-25-12-14-28-62(58)68-63)53-39-36-46(37-40-53)45-30-32-47(33-31-45)51-35-34-44-16-7-8-21-50(44)42-51/h1-43H.
What are the key properties of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine?
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine has a molecular weight of 882.14 g/mol, XLogP of 19.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 169063529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).