7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine

C72H42F4N6S — CID 146251066

About 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine

7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251066) has the molecular formula C72H42F4N6S and a molecular weight of 1099.23 g/mol. Its IUPAC name is 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146251066
• Molecular Formula: C72H42F4N6S
• Molecular Weight: 1099.23 g/mol
• Exact Mass: 1098.31
• IUPAC Name: 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: Fc1ccc(-n2c3ccccc3c3ccc(-c4ccc(N(c5ccc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)cc5)c5ccc(-c6ccc(-n7c8ccc(F)cc8c8cc(F)ccc87)cc6)c6nsnc56)cc4)cc32)cc1
• InChI: InChI=1S/C72H42F4N6S/c73-48-17-29-55(30-18-48)81-64-7-3-1-5-58(64)60-33-15-46(39-69(60)81)43-9-23-52(24-10-43)79(53-25-11-44(12-26-53)47-16-34-61-59-6-2-4-8-65(59)82(70(61)40-47)56-31-19-49(74)20-32-56)68-38-35-57(71-72(68)78-83-77-71)45-13-27-54(28-14-45)80-66-36-21-50(75)41-62(66)63-42-51(76)22-37-67(63)80/h1-42H
• InChIKey: MJLPTOXYALYAQX-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 43.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.23
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146251066) is 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine is Fc1ccc(-n2c3ccccc3c3ccc(-c4ccc(N(c5ccc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)cc5)c5ccc(-c6ccc(-n7c8ccc(F)cc8c8cc(F)ccc87)cc6)c6nsnc56)cc4)cc32)cc1.

What is the InChIKey of 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The InChIKey is MJLPTOXYALYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42F4N6S/c73-48-17-29-55(30-18-48)81-64-7-3-1-5-58(64)60-33-15-46(39-69(60)81)43-9-23-52(24-10-43)79(53-25-11-44(12-26-53)47-16-34-61-59-6-2-4-8-65(59)82(70(61)40-47)56-31-19-49(74)20-32-56)68-38-35-57(71-72(68)78-83-77-71)45-13-27-54(28-14-45)80-66-36-21-50(75)41-62(66)63-42-51(76)22-37-67(63)80/h1-42H.

What are the key properties of 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine?

7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1099.23 g/mol, XLogP of 20.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).