N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine

C50H33NS — CID 172502601

IUPACN-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc3c(ccc4ccccc43)c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C50H33NS/c1-2-14-34(15-3-1)40-18-6-7-19-42(40)43-20-8-9-21-44(43)45-22-10-12-24-48(45)51(38-29-31-50-47(33-38)46-23-11-13-25-49(46)52-50)37-28-30-41-36(32-37)27-26-35-16-4-5-17-39(35)41/h1-33H
InChIKeyLBQJWCGRCJHKHR-UHFFFAOYSA-N
MW679.89 g/mol
LogP14.83
Rot. Bonds6

About N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine (PubChem CID 172502601) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
PubChem CID172502601
Molecular FormulaC50H33NS
Molecular Weight679.89 g/mol
Exact Mass679.23
IUPAC NameN-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc3c(ccc4ccccc43)c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C50H33NS/c1-2-14-34(15-3-1)40-18-6-7-19-42(40)43-20-8-9-21-44(43)45-22-10-12-24-48(45)51(38-29-31-50-47(33-38)46-23-11-13-25-49(46)52-50)37-28-30-41-36(32-37)27-26-35-16-4-5-17-39(35)41/h1-33H
InChIKeyLBQJWCGRCJHKHR-UHFFFAOYSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 514.83
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-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933
N-(3-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502469
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501643
N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007284
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501553
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 168767052
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167411449
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-2-amine
CID 172501645
2-dibenzothiophen-2-yl-N-[2-(2-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167326214

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine (CID 172502601) is N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine is c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc3c(ccc4ccccc43)c2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine?
The InChIKey is LBQJWCGRCJHKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-2-14-34(15-3-1)40-18-6-7-19-42(40)43-20-8-9-21-44(43)45-22-10-12-24-48(45)51(38-29-31-50-47(33-38)46-23-11-13-25-49(46)52-50)37-28-30-41-36(32-37)27-26-35-16-4-5-17-39(35)41/h1-33H.
What are the key properties of N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine?
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine has a molecular weight of 679.89 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 172502601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).