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

C60H39NS — CID 169061858

IUPACN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5sc6ccccc6c45)ccc3c3ccccc23)cc1
InChIInChI=1S/C60H39NS/c1-3-18-42(19-4-1)58-51-26-10-9-25-49(51)50-38-35-44(39-53(50)59(58)43-20-5-2-6-21-43)48-24-11-13-29-54(48)61(55-30-16-32-57-60(55)52-27-12-14-31-56(52)62-57)45-36-33-41(34-37-45)47-28-15-22-40-17-7-8-23-46(40)47/h1-39H
InChIKeyZGFUWDPIGSITPT-UHFFFAOYSA-N
MW806.05 g/mol
LogP17.65
Rot. Bonds7

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

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine (PubChem CID 169061858) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
PubChem CID169061858
Molecular FormulaC60H39NS
Molecular Weight806.05 g/mol
Exact Mass805.28
IUPAC NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5sc6ccccc6c45)ccc3c3ccccc23)cc1
InChIInChI=1S/C60H39NS/c1-3-18-42(19-4-1)58-51-26-10-9-25-49(51)50-38-35-44(39-53(50)59(58)43-20-5-2-6-21-43)48-24-11-13-29-54(48)61(55-30-16-32-57-60(55)52-27-12-14-31-56(52)62-57)45-36-33-41(34-37-45)47-28-15-22-40-17-7-8-23-46(40)47/h1-39H
InChIKeyZGFUWDPIGSITPT-UHFFFAOYSA-N
XLogP17.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 517.65
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-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 169063529
N-(5-naphthalen-1-yl-2-phenylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167235577
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-(3-naphthalen-1-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 167324190
N-[2-(3-naphthalen-1-ylphenyl)phenyl]-N-triphenylen-2-yldibenzothiophen-1-amine
CID 168846152
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 169063321
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
CID 169063310
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167326162
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163594964
N-dibenzothiophen-1-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine
CID 167234172
N-(2-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-2-phenylaniline
CID 167324520

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine (CID 169061858) is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5sc6ccccc6c45)ccc3c3ccccc23)cc1.
What is the InChIKey of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
The InChIKey is ZGFUWDPIGSITPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-3-18-42(19-4-1)58-51-26-10-9-25-49(51)50-38-35-44(39-53(50)59(58)43-20-5-2-6-21-43)48-24-11-13-29-54(48)61(55-30-16-32-57-60(55)52-27-12-14-31-56(52)62-57)45-36-33-41(34-37-45)47-28-15-22-40-17-7-8-23-46(40)47/h1-39H.
What are the key properties of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine has a molecular weight of 806.05 g/mol, XLogP of 17.65, 7 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-naphthalen-1-ylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 169061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).