2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C102H62N6S3 — CID 123862321

About 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 123862321) has the molecular formula C102H62N6S3 and a molecular weight of 1467.86 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 123862321
• Molecular Formula: C102H62N6S3
• Molecular Weight: 1467.86 g/mol
• Exact Mass: 1466.42
• IUPAC Name: 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc4c3sc3cc(-c5ccccc5-c5ccccc5-c5nc(-c6ccc(-c7ccccc7)cc6)c6sc7cc(-c8cccc(-c9cccc(-c%10nc(-c%11ccccc%11-c%11ccccc%11)c%11sc%12ccccc%12c%11n%10)c9)c8)ccc7c6n5)ccc34)cc2)cc1
• InChI: InChI=1S/C102H62N6S3/c1-5-24-63(25-6-1)66-46-50-69(51-47-66)91-97-95(107-100(103-91)77-36-22-32-71(59-77)65-28-9-3-10-29-65)87-57-55-76(62-90(87)111-97)80-39-13-15-40-81(80)82-41-16-18-43-84(82)102-104-92(70-52-48-67(49-53-70)64-26-7-2-8-27-64)98-96(108-102)86-56-54-75(61-89(86)110-98)73-34-21-33-72(58-73)74-35-23-37-78(60-74)101-105-93(99-94(106-101)85-44-19-20-45-88(85)109-99)83-42-17-14-38-79(83)68-30-11-4-12-31-68/h1-62H
• InChIKey: KSOMKEYGTNFWNL-UHFFFAOYSA-N
• XLogP: 28.50
• TPSA: 77.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1467.86
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 123862321) is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc4c3sc3cc(-c5ccccc5-c5ccccc5-c5nc(-c6ccc(-c7ccccc7)cc6)c6sc7cc(-c8cccc(-c9cccc(-c%10nc(-c%11ccccc%11-c%11ccccc%11)c%11sc%12ccccc%12c%11n%10)c9)c8)ccc7c6n5)ccc34)cc2)cc1.

What is the InChIKey of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is KSOMKEYGTNFWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H62N6S3/c1-5-24-63(25-6-1)66-46-50-69(51-47-66)91-97-95(107-100(103-91)77-36-22-32-71(59-77)65-28-9-3-10-29-65)87-57-55-76(62-90(87)111-97)80-39-13-15-40-81(80)82-41-16-18-43-84(82)102-104-92(70-52-48-67(49-53-70)64-26-7-2-8-27-64)98-96(108-102)86-56-54-75(61-89(86)110-98)73-34-21-33-72(58-73)74-35-23-37-78(60-74)101-105-93(99-94(106-101)85-44-19-20-45-88(85)109-99)83-42-17-14-38-79(83)68-30-11-4-12-31-68/h1-62H.

What are the key properties of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1467.86 g/mol, XLogP of 28.50, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 123862321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).