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

C75H52N4S — CID 157318920

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

7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 157318920) has the molecular formula C75H52N4S and a molecular weight of 1041.34 g/mol. Its IUPAC name is 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 157318920
• Molecular Formula: C75H52N4S
• Molecular Weight: 1041.34 g/mol
• Exact Mass: 1040.39
• IUPAC Name: 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C75H52N4S/c1-49-24-28-51(29-25-49)56-36-43-70-66(47-56)67-48-57(52-30-26-50(2)27-31-52)37-44-71(67)79(70)62-40-34-54(35-41-62)63-42-45-72(74-73(63)76-80-77-74)78(60-18-7-4-8-19-60)61-38-32-53(33-39-61)55-14-13-17-59(46-55)75(58-15-5-3-6-16-58)68-22-11-9-20-64(68)65-21-10-12-23-69(65)75/h3-48H,1-2H3
• InChIKey: BFAUNNPTWBLDKR-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.34
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine (CID 157318920) is 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)cc4)c4nsnc34)cc2)cc1.

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

The InChIKey is BFAUNNPTWBLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H52N4S/c1-49-24-28-51(29-25-49)56-36-43-70-66(47-56)67-48-57(52-30-26-50(2)27-31-52)37-44-71(67)79(70)62-40-34-54(35-41-62)63-42-45-72(74-73(63)76-80-77-74)78(60-18-7-4-8-19-60)61-38-32-53(33-39-61)55-14-13-17-59(46-55)75(58-15-5-3-6-16-58)68-22-11-9-20-64(68)65-21-10-12-23-69(65)75/h3-48H,1-2H3.

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

7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1041.34 g/mol, XLogP of 19.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-phenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 157318920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).