N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine

C46H29NS — CID 168809661

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3ccc3ccccc34)cc12
InChIInChI=1S/C46H29NS/c1-3-11-36-31(10-1)24-28-40-39(36)15-8-17-44(40)47(35-27-23-33-20-19-30-9-2-4-12-37(30)43(33)29-35)34-25-21-32(22-26-34)38-14-7-16-42-41-13-5-6-18-45(41)48-46(38)42/h1-29H
InChIKeyCTRWIEAQOGPYGD-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine (PubChem CID 168809661) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
PubChem CID168809661
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3ccc3ccccc34)cc12
InChIInChI=1S/C46H29NS/c1-3-11-36-31(10-1)24-28-40-39(36)15-8-17-44(40)47(35-27-23-33-20-19-30-9-2-4-12-37(30)43(33)29-35)34-25-21-32(22-26-34)38-14-7-16-42-41-13-5-6-18-45(41)48-46(38)42/h1-29H
InChIKeyCTRWIEAQOGPYGD-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

6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 161489746
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809817
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine
CID 168809687
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007267
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167396719

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine (CID 168809661) is N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine is c1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3ccc3ccccc34)cc12.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine?
The InChIKey is CTRWIEAQOGPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-11-36-31(10-1)24-28-40-39(36)15-8-17-44(40)47(35-27-23-33-20-19-30-9-2-4-12-37(30)43(33)29-35)34-25-21-32(22-26-34)38-14-7-16-42-41-13-5-6-18-45(41)48-46(38)42/h1-29H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-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-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine is sourced from PubChem (CID 168809661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).