7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

C62H37F6N5OS — CID 155136130

About 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 155136130) has the molecular formula C62H37F6N5OS and a molecular weight of 1014.07 g/mol. Its IUPAC name is 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155136130
• Molecular Formula: C62H37F6N5OS
• Molecular Weight: 1014.07 g/mol
• Exact Mass: 1013.26
• IUPAC Name: 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• SMILES: FC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C62H37F6N5OS/c63-61(64,65)43-22-14-38(15-23-43)41-20-33-52-50(36-41)51-37-42(39-16-24-44(25-17-39)62(66,67)68)21-34-53(51)72(52)47-26-18-40(19-27-47)49-32-35-56(60-59(49)69-75-70-60)71(45-8-2-1-3-9-45)46-28-30-48(31-29-46)73-54-10-4-6-12-57(54)74-58-13-7-5-11-55(58)73/h1-37H
• InChIKey: BHPBXWIQHWEVKZ-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 46.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.07
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (CID 155136130) is 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is FC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(N5c6ccccc6Oc6ccccc65)cc4)c4nsnc34)cc2)cc1.

What is the InChIKey of 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The InChIKey is BHPBXWIQHWEVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37F6N5OS/c63-61(64,65)43-22-14-38(15-23-43)41-20-33-52-50(36-41)51-37-42(39-16-24-44(25-17-39)62(66,67)68)21-34-53(51)72(52)47-26-18-40(19-27-47)49-32-35-56(60-59(49)69-75-70-60)71(45-8-2-1-3-9-45)46-28-30-48(31-29-46)73-54-10-4-6-12-57(54)74-58-13-7-5-11-55(58)73/h1-37H.

What are the key properties of 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1014.07 g/mol, XLogP of 18.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,6-bis[4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-N-(4-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155136130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).