N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine

C52H33NS — CID 167184559

IUPACN-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5ccc6ccc7ccccc7c6c45)cc3)c3cccc4sc5c6ccccc6ccc5c34)c2)cc1
InChIInChI=1S/C52H33NS/c1-2-11-34(12-3-1)40-16-8-17-42(33-40)53(47-21-10-22-48-51(47)46-32-29-36-14-5-7-19-45(36)52(46)54-48)41-30-27-37(28-31-41)44-20-9-15-38-25-26-39-24-23-35-13-4-6-18-43(35)50(39)49(38)44/h1-33H
InChIKeyIMGLRDJSMFXTFQ-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine

N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine (PubChem CID 167184559) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
PubChem CID167184559
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5ccc6ccc7ccccc7c6c45)cc3)c3cccc4sc5c6ccccc6ccc5c34)c2)cc1
InChIInChI=1S/C52H33NS/c1-2-11-34(12-3-1)40-16-8-17-42(33-40)53(47-21-10-22-48-51(47)46-32-29-36-14-5-7-19-45(36)52(46)54-48)41-30-27-37(28-31-41)44-20-9-15-38-25-26-39-24-23-35-13-4-6-18-43(35)50(39)49(38)44/h1-33H
InChIKeyIMGLRDJSMFXTFQ-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 515.47
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,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167086900
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167182895
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 169007799
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856623
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-(4-naphthalen-1-ylphenyl)-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167397344

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine (CID 167184559) is N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine is c1ccc(-c2cccc(N(c3ccc(-c4cccc5ccc6ccc7ccccc7c6c45)cc3)c3cccc4sc5c6ccccc6ccc5c34)c2)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The InChIKey is IMGLRDJSMFXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-11-34(12-3-1)40-16-8-17-42(33-40)53(47-21-10-22-48-51(47)46-32-29-36-14-5-7-19-45(36)52(46)54-48)41-30-27-37(28-31-41)44-20-9-15-38-25-26-39-24-23-35-13-4-6-18-43(35)50(39)49(38)44/h1-33H.
What are the key properties of N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine has a molecular weight of 703.91 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine is sourced from PubChem (CID 167184559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).