N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine

C50H31N3OS — CID 176817691

IUPACN-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)oc3ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc34)c2)cc1
InChIInChI=1S/C50H31N3OS/c1-3-12-32(13-4-1)36-18-11-19-38(28-36)53(39-24-22-33-14-7-8-17-35(33)29-39)40-25-26-41-43-30-37(23-27-44(43)54-45(41)31-40)50-51-47(34-15-5-2-6-16-34)49-48(52-50)42-20-9-10-21-46(42)55-49/h1-31H
InChIKeyZMCGQNQJMCPVQC-UHFFFAOYSA-N
MW721.89 g/mol
LogP14.37
Rot. Bonds6

About N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine

N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine (PubChem CID 176817691) has the molecular formula C50H31N3OS and a molecular weight of 721.89 g/mol. Its IUPAC name is N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
PubChem CID176817691
Molecular FormulaC50H31N3OS
Molecular Weight721.89 g/mol
Exact Mass721.22
IUPAC NameN-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)oc3ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc34)c2)cc1
InChIInChI=1S/C50H31N3OS/c1-3-12-32(13-4-1)36-18-11-19-38(28-36)53(39-24-22-33-14-7-8-17-35(33)29-39)40-25-26-41-43-30-37(23-27-44(43)54-45(41)31-40)50-51-47(34-15-5-2-6-16-34)49-48(52-50)42-20-9-10-21-46(42)55-49/h1-31H
InChIKeyZMCGQNQJMCPVQC-UHFFFAOYSA-N
XLogP14.37
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050497
N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176818247
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
CID 166974628
N-naphthalen-2-yl-N-(3-phenylphenyl)-8-(3-phenylquinoxalin-2-yl)dibenzofuran-3-amine
CID 176818100
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800168
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
7-N-dibenzothiophen-3-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,7-diamine;7-N-dibenzothiophen-3-yl-7-N-(4-naphthalen-2-ylphenyl)-3-N,3-N-diphenyldibenzofuran-3,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 158872648
N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline
CID 166974739
N-phenyl-N-[4-[8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]naphthalen-2-amine
CID 170093374

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine (CID 176817691) is N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2cccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)oc3ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc34)c2)cc1.
What is the InChIKey of N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is ZMCGQNQJMCPVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3OS/c1-3-12-32(13-4-1)36-18-11-19-38(28-36)53(39-24-22-33-14-7-8-17-35(33)29-39)40-25-26-41-43-30-37(23-27-44(43)54-45(41)31-40)50-51-47(34-15-5-2-6-16-34)49-48(52-50)42-20-9-10-21-46(42)55-49/h1-31H.
What are the key properties of N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 721.89 g/mol, XLogP of 14.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 176817691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).