N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine

C52H33NS — CID 167182895

IUPACN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
SMILESc1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C52H33NS/c1-3-15-43-35(10-1)12-8-18-44(43)40-13-7-14-42(32-40)53(48-19-9-21-50-52(48)46-17-5-6-20-49(46)54-50)41-30-28-34(29-31-41)39-27-24-37-23-26-38-25-22-36-11-2-4-16-45(36)51(38)47(37)33-39/h1-33H
InChIKeyTVUUPRSFVJFDPP-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine

N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine (PubChem CID 167182895) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
PubChem CID167182895
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
SMILESc1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C52H33NS/c1-3-15-43-35(10-1)12-8-18-44(43)40-13-7-14-42(32-40)53(48-19-9-21-50-52(48)46-17-5-6-20-49(46)54-50)41-30-28-34(29-31-41)39-27-24-37-23-26-38-25-22-36-11-2-4-16-45(36)51(38)47(37)33-39/h1-33H
InChIKeyTVUUPRSFVJFDPP-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-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-[4-(4-fluorophenyl)phenyl]-N,7-bis(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 176630489
N-(3-naphthalen-1-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 167324190
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326325
N-[4-(2-phenylphenyl)phenyl]-N-[3-[2-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 164744330
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-3-ylphenyl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767284
2-dibenzothiophen-3-yl-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326227

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine (CID 167182895) is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine is c1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
The InChIKey is TVUUPRSFVJFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-3-15-43-35(10-1)12-8-18-44(43)40-13-7-14-42(32-40)53(48-19-9-21-50-52(48)46-17-5-6-20-49(46)54-50)41-30-28-34(29-31-41)39-27-24-37-23-26-38-25-22-36-11-2-4-16-45(36)51(38)47(37)33-39/h1-33H.
What are the key properties of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine?
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-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-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 167182895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).