N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine

C42H27NS — CID 168809897

IUPACN-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
SMILESc1ccc2cc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5ccc6ccccc6c5c4)cc3)ccc2c1
InChIInChI=1S/C42H27NS/c1-2-9-32-25-33(16-13-28(32)7-1)29-17-20-34(21-18-29)43(36-23-24-39-38-11-5-6-12-41(38)44-42(39)27-36)35-22-19-31-15-14-30-8-3-4-10-37(30)40(31)26-35/h1-27H
InChIKeyUNDJBHLNLFJOBX-UHFFFAOYSA-N
MW577.75 g/mol
LogP12.65
Rot. Bonds4

About N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine

N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine (PubChem CID 168809897) has the molecular formula C42H27NS and a molecular weight of 577.75 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
PubChem CID168809897
Molecular FormulaC42H27NS
Molecular Weight577.75 g/mol
Exact Mass577.19
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
SMILESc1ccc2cc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5ccc6ccccc6c5c4)cc3)ccc2c1
InChIInChI=1S/C42H27NS/c1-2-9-32-25-33(16-13-28(32)7-1)29-17-20-34(21-18-29)43(36-23-24-39-38-11-5-6-12-41(38)44-42(39)27-36)35-22-19-31-15-14-30-8-3-4-10-37(30)40(31)26-35/h1-27H
InChIKeyUNDJBHLNLFJOBX-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-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
N-(6-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)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177100618
N-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)chrysen-3-amine
CID 164747948
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine (CID 168809897) is N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine is c1ccc2cc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5ccc6ccccc6c5c4)cc3)ccc2c1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
The InChIKey is UNDJBHLNLFJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS/c1-2-9-32-25-33(16-13-28(32)7-1)29-17-20-34(21-18-29)43(36-23-24-39-38-11-5-6-12-41(38)44-42(39)27-36)35-22-19-31-15-14-30-8-3-4-10-37(30)40(31)26-35/h1-27H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine?
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-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-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine is sourced from PubChem (CID 168809897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).