7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine

C105H66N4OS — CID 155617443

About 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine

7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 155617443) has the molecular formula C105H66N4OS and a molecular weight of 1431.78 g/mol. Its IUPAC name is 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155617443
• Molecular Formula: C105H66N4OS
• Molecular Weight: 1431.78 g/mol
• Exact Mass: 1430.50
• IUPAC Name: 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc(-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7)cc6c6cc(-c7ccc(-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7)ccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C105H66N4OS/c1-110-79-53-43-66(44-54-79)65-39-49-77(50-40-65)108(76-17-3-2-4-18-76)101-60-57-80(102-103(101)107-111-106-102)71-41-51-78(52-42-71)109-99-58-47-72(67-31-35-69(36-32-67)74-45-55-87-85-23-9-15-29-95(85)104(97(87)63-74)91-25-11-5-19-81(91)82-20-6-12-26-92(82)104)61-89(99)90-62-73(48-59-100(90)109)68-33-37-70(38-34-68)75-46-56-88-86-24-10-16-30-96(86)105(98(88)64-75)93-27-13-7-21-83(93)84-22-8-14-28-94(84)105/h2-64H,1H3
• InChIKey: NBGXVKJRDBCOGH-UHFFFAOYSA-N
• XLogP: 26.96
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1431.78
LogP ≤ 5	26.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine (CID 155617443) is 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc(-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7)cc6c6cc(-c7ccc(-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7)ccc65)cc4)c4nsnc34)cc2)cc1.

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

The InChIKey is NBGXVKJRDBCOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H66N4OS/c1-110-79-53-43-66(44-54-79)65-39-49-77(50-40-65)108(76-17-3-2-4-18-76)101-60-57-80(102-103(101)107-111-106-102)71-41-51-78(52-42-71)109-99-58-47-72(67-31-35-69(36-32-67)74-45-55-87-85-23-9-15-29-95(85)104(97(87)63-74)91-25-11-5-19-81(91)82-20-6-12-26-92(82)104)61-89(99)90-62-73(48-59-100(90)109)68-33-37-70(38-34-68)75-46-56-88-86-24-10-16-30-96(86)105(98(88)64-75)93-27-13-7-21-83(93)84-22-8-14-28-94(84)105/h2-64H,1H3.

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

7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1431.78 g/mol, XLogP of 26.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,6-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155617443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).