N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine

C68H45NS — CID 155303762

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cccc(-c3c(N(c4ccc(-c5cc(-c6ccccc6)ccc5-c5ccccc5)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)c4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C68H45NS/c1-4-19-46(20-5-1)50-25-16-27-53(43-50)66-61-32-12-10-29-58(61)59-30-11-13-33-62(59)67(66)69(55-28-17-26-52(44-55)57-34-18-35-63-60-31-14-15-36-65(60)70-68(57)63)54-40-37-49(38-41-54)64-45-51(47-21-6-2-7-22-47)39-42-56(64)48-23-8-3-9-24-48/h1-45H
InChIKeyFFCGICMUKUJAGY-UHFFFAOYSA-N
MW908.18 g/mol
LogP19.83
Rot. Bonds9

About N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine (PubChem CID 155303762) has the molecular formula C68H45NS and a molecular weight of 908.18 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine
PubChem CID155303762
Molecular FormulaC68H45NS
Molecular Weight908.18 g/mol
Exact Mass907.33
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cccc(-c3c(N(c4ccc(-c5cc(-c6ccccc6)ccc5-c5ccccc5)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)c4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C68H45NS/c1-4-19-46(20-5-1)50-25-16-27-53(43-50)66-61-32-12-10-29-58(61)59-30-11-13-33-62(59)67(66)69(55-28-17-26-52(44-55)57-34-18-35-63-60-31-14-15-36-65(60)70-68(57)63)54-40-37-49(38-41-54)64-45-51(47-21-6-2-7-22-47)39-42-56(64)48-23-8-3-9-24-48/h1-45H
InChIKeyFFCGICMUKUJAGY-UHFFFAOYSA-N
XLogP19.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.18
LogP ≤ 519.83
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-(3-dibenzothiophen-4-ylphenyl)-N,10-bis(3-phenylphenyl)phenanthren-9-amine
CID 155304369
N-(2-dibenzothiophen-4-ylphenyl)-N-[4-[4-[3-[10-[N-(2-dibenzothiophen-4-ylphenyl)-4-[4-[4-[4-[3-[10-[N-(2-dibenzothiophen-4-ylphenyl)-4-[4-(3-phenylphenyl)phenyl]anilino]phenanthren-9-yl]phenyl]phenyl]phenyl]phenyl]anilino]phenanthren-9-yl]phenyl]phenyl]-3-phenylphenyl]-10-phenylphenanthren-9-amine
CID 155304328
10-[4-[3-[3-[4-(3,4-diphenylphenyl)-N-[10-[4-[3-[3-[N-[10-(4-phenylphenyl)phenanthren-9-yl]-4-[4-(2-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]phenanthren-9-yl]anilino]phenyl]phenyl]phenyl]-N-phenyl-N-[3-phenyl-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155305411
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 164831578
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-2,6-diphenylaniline
CID 169065383
N-(3-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064842
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
10-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[4-[3-[3-[10-(N-[4-(2-phenylphenyl)phenyl]anilino)phenanthren-9-yl]phenyl]phenyl]phenyl]phenanthren-9-amine
CID 155304845
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine (CID 155303762) is N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine is c1ccc(-c2cccc(-c3c(N(c4ccc(-c5cc(-c6ccccc6)ccc5-c5ccccc5)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)c4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine?
The InChIKey is FFCGICMUKUJAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45NS/c1-4-19-46(20-5-1)50-25-16-27-53(43-50)66-61-32-12-10-29-58(61)59-30-11-13-33-62(59)67(66)69(55-28-17-26-52(44-55)57-34-18-35-63-60-31-14-15-36-65(60)70-68(57)63)54-40-37-49(38-41-54)64-45-51(47-21-6-2-7-22-47)39-42-56(64)48-23-8-3-9-24-48/h1-45H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine has a molecular weight of 908.18 g/mol, XLogP of 19.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-10-(3-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 155303762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).