N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine

C58H37NS — CID 169063310

IUPACN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc5c(c4)sc4ccccc45)c4cccc5c4ccc4ccccc45)ccc3c3ccccc23)cc1
InChIInChI=1S/C58H37NS/c1-3-17-39(18-4-1)57-51-25-10-9-23-46(51)47-33-31-41(36-52(47)58(57)40-19-5-2-6-20-40)44-22-11-13-27-53(44)59(42-32-35-50-49-24-12-14-29-55(49)60-56(50)37-42)54-28-15-26-45-43-21-8-7-16-38(43)30-34-48(45)54/h1-37H
InChIKeyNMWBRFZDSQBUJW-UHFFFAOYSA-N
MW780.01 g/mol
LogP17.14
Rot. Bonds6

About N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine (PubChem CID 169063310) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
PubChem CID169063310
Molecular FormulaC58H37NS
Molecular Weight780.01 g/mol
Exact Mass779.26
IUPAC NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc5c(c4)sc4ccccc45)c4cccc5c4ccc4ccccc45)ccc3c3ccccc23)cc1
InChIInChI=1S/C58H37NS/c1-3-17-39(18-4-1)57-51-25-10-9-23-46(51)47-33-31-41(36-52(47)58(57)40-19-5-2-6-20-40)44-22-11-13-27-53(44)59(42-32-35-50-49-24-12-14-29-55(49)60-56(50)37-42)54-28-15-26-45-43-21-8-7-16-38(43)30-34-48(45)54/h1-37H
InChIKeyNMWBRFZDSQBUJW-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 517.14
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-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 169063321
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 169061858
N-(3-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]naphthalen-1-amine
CID 169063967
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 169063529
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 169063864
N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167235897
N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 169062575
N-(2-dibenzofuran-2-ylphenyl)-N-naphthalen-1-yldibenzothiophen-3-amine
CID 167325463
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062517
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 167326130
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 169065390

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine?
The IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine (CID 169063310) is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine.
What is the SMILES notation for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine?
The canonical SMILES for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4ccc5c(c4)sc4ccccc45)c4cccc5c4ccc4ccccc45)ccc3c3ccccc23)cc1.
What is the InChIKey of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine?
The InChIKey is NMWBRFZDSQBUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-3-17-39(18-4-1)57-51-25-10-9-23-46(51)47-33-31-41(36-52(47)58(57)40-19-5-2-6-20-40)44-22-11-13-27-53(44)59(42-32-35-50-49-24-12-14-29-55(49)60-56(50)37-42)54-28-15-26-45-43-21-8-7-16-38(43)30-34-48(45)54/h1-37H.
What are the key properties of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine?
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 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-phenanthren-1-yldibenzothiophen-3-amine is sourced from PubChem (CID 169063310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).