N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine

C46H29NS — CID 170130743

IUPACN-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5c(ccc6c7ccccc7ccc56)c4)c4ccc5c(c4)sc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C46H29NS/c1-3-11-37-30(8-1)10-7-14-38(37)32-16-20-34(21-17-32)47(36-23-27-44-43-13-5-6-15-45(43)48-46(44)29-36)35-22-26-40-33(28-35)19-25-41-39-12-4-2-9-31(39)18-24-42(40)41/h1-29H
InChIKeyCQINKSPHOSQMEH-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine

N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine (PubChem CID 170130743) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
PubChem CID170130743
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5c(ccc6c7ccccc7ccc56)c4)c4ccc5c(c4)sc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C46H29NS/c1-3-11-37-30(8-1)10-7-14-38(37)32-16-20-34(21-17-32)47(36-23-27-44-43-13-5-6-15-45(43)48-46(44)29-36)35-22-26-40-33(28-35)19-25-41-39-12-4-2-9-31(39)18-24-42(40)41/h1-29H
InChIKeyCQINKSPHOSQMEH-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
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-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
N-(4-naphthalen-1-ylnaphthalen-2-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 166589707
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031524
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine (CID 170130743) is N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine is c1ccc2c(-c3ccc(N(c4ccc5c(ccc6c7ccccc7ccc56)c4)c4ccc5c(c4)sc4ccccc45)cc3)cccc2c1.
What is the InChIKey of N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is CQINKSPHOSQMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-11-37-30(8-1)10-7-14-38(37)32-16-20-34(21-17-32)47(36-23-27-44-43-13-5-6-15-45(43)48-46(44)29-36)35-22-26-40-33(28-35)19-25-41-39-12-4-2-9-31(39)18-24-42(40)41/h1-29H.
What are the key properties of N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine?
N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 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-naphthalen-1-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 170130743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).