12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole

C76H43N5S3 — CID 126630823

About 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 126630823) has the molecular formula C76H43N5S3 and a molecular weight of 1122.42 g/mol. Its IUPAC name is 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 126630823
• Molecular Formula: C76H43N5S3
• Molecular Weight: 1122.42 g/mol
• Exact Mass: 1121.27
• IUPAC Name: 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)nc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
• InChI: InChI=1S/C76H43N5S3/c1-7-28-61-50(22-1)53-34-37-67-70(56-25-4-10-31-64(56)82-67)73(53)79(61)47-19-13-16-44(40-47)59-43-60(45-17-14-20-48(41-45)80-62-29-8-2-23-51(62)54-35-38-68-71(74(54)80)57-26-5-11-32-65(57)83-68)78-76(77-59)46-18-15-21-49(42-46)81-63-30-9-3-24-52(63)55-36-39-69-72(75(55)81)58-27-6-12-33-66(58)84-69/h1-43H
• InChIKey: ZKOWJNKUWFZJTK-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 40.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.42
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 126630823) is 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole is c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)nc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.

What is the InChIKey of 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is ZKOWJNKUWFZJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H43N5S3/c1-7-28-61-50(22-1)53-34-37-67-70(56-25-4-10-31-64(56)82-67)73(53)79(61)47-19-13-16-44(40-47)59-43-60(45-17-14-20-48(41-45)80-62-29-8-2-23-51(62)54-35-38-68-71(74(54)80)57-26-5-11-32-65(57)83-68)78-76(77-59)46-18-15-21-49(42-46)81-63-30-9-3-24-52(63)55-36-39-69-72(75(55)81)58-27-6-12-33-66(58)84-69/h1-43H.

What are the key properties of 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole?

12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 1122.42 g/mol, XLogP of 21.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 126630823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).