N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine

C42H25NS2 — CID 170137930

IUPACN-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1c2ccc2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)c21
InChIInChI=1S/C42H25NS2/c1-2-10-30-26(8-1)16-21-35-31(30)20-17-27-9-7-13-37(42(27)35)43(28-19-23-40-36(24-28)33-12-4-6-15-39(33)44-40)29-18-22-34-32-11-3-5-14-38(32)45-41(34)25-29/h1-25H
InChIKeyYPEWUZXYIQDMIA-UHFFFAOYSA-N
MW607.80 g/mol
LogP13.35
Rot. Bonds3

About N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine

N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine (PubChem CID 170137930) has the molecular formula C42H25NS2 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
PubChem CID170137930
Molecular FormulaC42H25NS2
Molecular Weight607.80 g/mol
Exact Mass607.14
IUPAC NameN-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1c2ccc2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)c21
InChIInChI=1S/C42H25NS2/c1-2-10-30-26(8-1)16-21-35-31(30)20-17-27-9-7-13-37(42(27)35)43(28-19-23-40-36(24-28)33-12-4-6-15-39(33)44-40)29-18-22-34-32-11-3-5-14-38(32)45-41(34)25-29/h1-25H
InChIKeyYPEWUZXYIQDMIA-UHFFFAOYSA-N
XLogP13.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
CID 170140698
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-naphthalen-1-yl-N-phenyl-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465034
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
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N,N-di(phenanthren-9-yl)dibenzothiophen-1-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-4-amine
CID 158475347
2-N-dibenzothiophen-2-yl-7-N-naphthalen-1-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 161330703
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043

Frequently Asked Questions

What is the IUPAC name of N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
The IUPAC name of N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine (CID 170137930) is N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine.
What is the SMILES notation for N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
The canonical SMILES for N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine is c1ccc2c(c1)ccc1c2ccc2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)c21.
What is the InChIKey of N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
The InChIKey is YPEWUZXYIQDMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NS2/c1-2-10-30-26(8-1)16-21-35-31(30)20-17-27-9-7-13-37(42(27)35)43(28-19-23-40-36(24-28)33-12-4-6-15-39(33)44-40)29-18-22-34-32-11-3-5-14-38(32)45-41(34)25-29/h1-25H.
What are the key properties of N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine has a molecular weight of 607.80 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine is sourced from PubChem (CID 170137930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).