N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine

C46H29N3OS — CID 176818247

IUPACN-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4c(c3)oc3cccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)c34)c2)cc1
InChIInChI=1S/C46H29N3OS/c1-4-14-30(15-5-1)32-18-12-21-34(28-32)49(33-19-8-3-9-20-33)35-26-27-36-40(29-35)50-39-24-13-23-38(42(36)39)44-45-43(37-22-10-11-25-41(37)51-45)47-46(48-44)31-16-6-2-7-17-31/h1-29H
InChIKeyPYIQBHBACRMZNM-UHFFFAOYSA-N
MW671.83 g/mol
LogP13.21
Rot. Bonds6

About N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine

N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine (PubChem CID 176818247) has the molecular formula C46H29N3OS and a molecular weight of 671.83 g/mol. Its IUPAC name is N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
PubChem CID176818247
Molecular FormulaC46H29N3OS
Molecular Weight671.83 g/mol
Exact Mass671.20
IUPAC NameN-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4c(c3)oc3cccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)c34)c2)cc1
InChIInChI=1S/C46H29N3OS/c1-4-14-30(15-5-1)32-18-12-21-34(28-32)49(33-19-8-3-9-20-33)35-26-27-36-40(29-35)50-39-24-13-23-38(42(36)39)44-45-43(37-22-10-11-25-41(37)51-45)47-46(48-44)31-16-6-2-7-17-31/h1-29H
InChIKeyPYIQBHBACRMZNM-UHFFFAOYSA-N
XLogP13.21
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176817691
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
7-dibenzofuran-3-yl-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273042
N,N-diphenyl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-4-amine
CID 176818719
N,N-diphenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-amine
CID 171597046
4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152847637
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 171597205
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
CID 166974628
7-dibenzofuran-1-yl-4-dibenzofuran-3-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-1-yl-7-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;7-dibenzofuran-1-yl-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163922463

Frequently Asked Questions

What is the IUPAC name of N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine (CID 176818247) is N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2cccc(N(c3ccccc3)c3ccc4c(c3)oc3cccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)c34)c2)cc1.
What is the InChIKey of N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is PYIQBHBACRMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3OS/c1-4-14-30(15-5-1)32-18-12-21-34(28-32)49(33-19-8-3-9-20-33)35-26-27-36-40(29-35)50-39-24-13-23-38(42(36)39)44-45-43(37-22-10-11-25-41(37)51-45)47-46(48-44)31-16-6-2-7-17-31/h1-29H.
What are the key properties of N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 671.83 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 176818247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).