4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine

C44H26N2OS — CID 176818534

IUPAC4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc4c5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5oc4c4ccccc34)c2)cc1
InChIInChI=1S/C44H26N2OS/c1-3-12-27(13-4-1)29-16-11-17-30(24-29)35-26-37-36-25-31(22-23-38(36)47-42(37)33-19-8-7-18-32(33)35)44-45-40(28-14-5-2-6-15-28)43-41(46-44)34-20-9-10-21-39(34)48-43/h1-26H
InChIKeySFPDPGNZKAZSAR-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

About 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176818534) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176818534
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc4c5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5oc4c4ccccc34)c2)cc1
InChIInChI=1S/C44H26N2OS/c1-3-12-27(13-4-1)29-16-11-17-30(24-29)35-26-37-36-25-31(22-23-38(36)47-42(37)33-19-8-7-18-32(33)35)44-45-40(28-14-5-2-6-15-28)43-41(46-44)34-20-9-10-21-39(34)48-43/h1-26H
InChIKeySFPDPGNZKAZSAR-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263
4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176818693
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381
2-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978282
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-(4-phenylphenyl)-4-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158895567
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
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 176818534) is 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3cc4c5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5oc4c4ccccc34)c2)cc1.
What is the InChIKey of 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SFPDPGNZKAZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-3-12-27(13-4-1)29-16-11-17-30(24-29)35-26-37-36-25-31(22-23-38(36)47-42(37)33-19-8-7-18-32(33)35)44-45-40(28-14-5-2-6-15-28)43-41(46-44)34-20-9-10-21-39(34)48-43/h1-26H.
What are the key properties of 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 630.77 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176818534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).