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

C48H31NS — CID 167182893

IUPACN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccc6ccc7ccccc7c6c5c4)cc3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C48H31NS/c1-2-9-32(10-3-1)37-12-8-13-40(29-37)49(41-27-28-47-45(31-41)43-15-6-7-16-46(43)50-47)39-25-23-33(24-26-39)38-22-19-35-18-21-36-20-17-34-11-4-5-14-42(34)48(36)44(35)30-38/h1-31H
InChIKeyPQNQTQYNGOATLK-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

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

N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 167182893) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
PubChem CID167182893
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccc6ccc7ccccc7c6c5c4)cc3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C48H31NS/c1-2-9-32(10-3-1)37-12-8-13-40(29-37)49(41-27-28-47-45(31-41)43-15-6-7-16-46(43)50-47)39-25-23-33(24-26-39)38-22-19-35-18-21-36-20-17-34-11-4-5-14-42(34)48(36)44(35)30-38/h1-31H
InChIKeyPQNQTQYNGOATLK-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
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-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine (CID 167182893) is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccc5ccc6ccc7ccccc7c6c5c4)cc3)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is PQNQTQYNGOATLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-9-32(10-3-1)37-12-8-13-40(29-37)49(41-27-28-47-45(31-41)43-15-6-7-16-46(43)50-47)39-25-23-33(24-26-39)38-22-19-35-18-21-36-20-17-34-11-4-5-14-42(34)48(36)44(35)30-38/h1-31H.
What are the key properties of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine?
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 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-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 167182893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).