N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol

C52H39NS2 — CID 145242767

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
SMILESCCS.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1
InChIInChI=1S/C50H33NS.C2H6S/c1-2-9-34(10-3-1)35-17-19-36(20-18-35)37-23-27-41(28-24-37)51(43-31-32-45-40(33-43)22-21-38-11-4-5-12-44(38)45)42-29-25-39(26-30-42)46-14-8-16-49-50(46)47-13-6-7-15-48(47)52-49;1-2-3/h1-33H;3H,2H2,1H3
InChIKeyIZWAAZKSTGITOW-UHFFFAOYSA-N
MW742.02 g/mol
LogP15.77
Rot. Bonds6

About N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol

N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol (PubChem CID 145242767) has the molecular formula C52H39NS2 and a molecular weight of 742.02 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
PubChem CID145242767
Molecular FormulaC52H39NS2
Molecular Weight742.02 g/mol
Exact Mass741.25
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
SMILESCCS.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1
InChIInChI=1S/C50H33NS.C2H6S/c1-2-9-34(10-3-1)35-17-19-36(20-18-35)37-23-27-41(28-24-37)51(43-31-32-45-40(33-43)22-21-38-11-4-5-12-44(38)45)42-29-25-39(26-30-42)46-14-8-16-49-50(46)47-13-6-7-15-48(47)52-49;1-2-3/h1-33H;3H,2H2,1H3
InChIKeyIZWAAZKSTGITOW-UHFFFAOYSA-N
XLogP15.77
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.02
LogP ≤ 515.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
CID 167184371
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 170130743
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037433
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-4-phenylaniline
CID 165074957

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol (CID 145242767) is N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol is CCS.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6sc7ccccc7c56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol?
The InChIKey is IZWAAZKSTGITOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS.C2H6S/c1-2-9-34(10-3-1)35-17-19-36(20-18-35)37-23-27-41(28-24-37)51(43-31-32-45-40(33-43)22-21-38-11-4-5-12-44(38)45)42-29-25-39(26-30-42)46-14-8-16-49-50(46)47-13-6-7-15-48(47)52-49;1-2-3/h1-33H;3H,2H2,1H3.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol?
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol has a molecular weight of 742.02 g/mol, XLogP of 15.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol is sourced from PubChem (CID 145242767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).