N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine

C42H27NS — CID 170137727

IUPACN-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-17-21-32(22-18-29)43(39-14-8-16-41-42(39)38-13-6-7-15-40(38)44-41)33-23-26-35-31(27-33)20-25-36-34-12-5-4-11-30(34)19-24-37(35)36/h1-27H
InChIKeyZYJJEOVOPKISTH-UHFFFAOYSA-N
MW577.75 g/mol
LogP12.65
Rot. Bonds4

About N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine

N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 170137727) has the molecular formula C42H27NS and a molecular weight of 577.75 g/mol. Its IUPAC name is N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID170137727
Molecular FormulaC42H27NS
Molecular Weight577.75 g/mol
Exact Mass577.19
IUPAC NameN-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-17-21-32(22-18-29)43(39-14-8-16-41-42(39)38-13-6-7-15-40(38)44-41)33-23-26-35-31(27-33)20-25-36-34-12-5-4-11-30(34)19-24-37(35)36/h1-27H
InChIKeyZYJJEOVOPKISTH-UHFFFAOYSA-N
XLogP12.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 512.65
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-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 163908714
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 174256379
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine (CID 170137727) is N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is ZYJJEOVOPKISTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-17-21-32(22-18-29)43(39-14-8-16-41-42(39)38-13-6-7-15-40(38)44-41)33-23-26-35-31(27-33)20-25-36-34-12-5-4-11-30(34)19-24-37(35)36/h1-27H.
What are the key properties of N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine?
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 577.75 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 170137727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).