N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine

C48H29N3OS — CID 166974628

IUPACN,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
SMILESc1ccc(-c2nc(-c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc4oc5ccccc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H29N3OS/c1-2-14-32(15-3-1)45-47-46(39-19-9-11-21-43(39)53-47)50-48(49-45)40-28-37(29-42-44(40)38-18-8-10-20-41(38)52-42)51(35-24-22-30-12-4-6-16-33(30)26-35)36-25-23-31-13-5-7-17-34(31)27-36/h1-29H
InChIKeyXECMAMWRVRSDAE-UHFFFAOYSA-N
MW695.85 g/mol
LogP13.85
Rot. Bonds5

About N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine

N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine (PubChem CID 166974628) has the molecular formula C48H29N3OS and a molecular weight of 695.85 g/mol. Its IUPAC name is N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
PubChem CID166974628
Molecular FormulaC48H29N3OS
Molecular Weight695.85 g/mol
Exact Mass695.20
IUPAC NameN,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
SMILESc1ccc(-c2nc(-c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc4oc5ccccc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H29N3OS/c1-2-14-32(15-3-1)45-47-46(39-19-9-11-21-43(39)53-47)50-48(49-45)40-28-37(29-42-44(40)38-18-8-10-20-41(38)52-42)51(35-24-22-30-12-4-6-16-33(30)26-35)36-25-23-31-13-5-7-17-34(31)27-36/h1-29H
InChIKeyXECMAMWRVRSDAE-UHFFFAOYSA-N
XLogP13.85
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176817691
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
1-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 176853769
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 162775174
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
6-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylnaphtho[1,2-b][1]benzofuran-8-amine
CID 167543413
N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176818247
3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 154938637
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022

Frequently Asked Questions

What is the IUPAC name of N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine?
The IUPAC name of N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine (CID 166974628) is N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine.
What is the SMILES notation for N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine?
The canonical SMILES for N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine is c1ccc(-c2nc(-c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc4oc5ccccc5c34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine?
The InChIKey is XECMAMWRVRSDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3OS/c1-2-14-32(15-3-1)45-47-46(39-19-9-11-21-43(39)53-47)50-48(49-45)40-28-37(29-42-44(40)38-18-8-10-20-41(38)52-42)51(35-24-22-30-12-4-6-16-33(30)26-35)36-25-23-31-13-5-7-17-34(31)27-36/h1-29H.
What are the key properties of N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine?
N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine has a molecular weight of 695.85 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine is sourced from PubChem (CID 166974628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).