7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

C₆₄H₄₉FN₄O₃S — CID 155445422

About 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 155445422) has the molecular formula C₆₄H₄₉FN₄O₃S and a molecular weight of 973.19 g/mol. Its IUPAC name is 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155445422
• Molecular Formula: C₆₄H₄₉FN₄O₃S
• Molecular Weight: 973.19 g/mol
• Exact Mass: 972.35
• IUPAC Name: 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(OCC(C)C)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C64H49FN4O3S/c1-40(2)39-72-54-32-26-51(27-33-54)69-59-35-19-47(38-58(59)61-55-8-6-5-7-46(55)37-57(64(61)69)45-9-20-48(65)21-10-45)56-34-36-60(63-62(56)66-73-67-63)68(49-22-11-41(12-23-49)43-15-28-52(70-3)29-16-43)50-24-13-42(14-25-50)44-17-30-53(71-4)31-18-44/h5-38,40H,39H2,1-4H3
• InChIKey: IUHGWBIGERLOPA-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 61.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.19
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 155445422) is 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6cc(-c6ccc(F)cc6)c4n5-c4ccc(OCC(C)C)cc4)c4nsnc34)cc2)cc1.

What is the InChIKey of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The InChIKey is IUHGWBIGERLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49FN4O3S/c1-40(2)39-72-54-32-26-51(27-33-54)69-59-35-19-47(38-58(59)61-55-8-6-5-7-46(55)37-57(64(61)69)45-9-20-48(65)21-10-45)56-34-36-60(63-62(56)66-73-67-63)68(49-22-11-41(12-23-49)43-15-28-52(70-3)29-16-43)50-24-13-42(14-25-50)44-17-30-53(71-4)31-18-44/h5-38,40H,39H2,1-4H3.

What are the key properties of 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 973.19 g/mol, XLogP of 17.27, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(4-fluorophenyl)-7-[4-(2-methylpropoxy)phenyl]benzo[c]carbazol-10-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155445422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155445422 — identifiers, structure, computed properties (public domain)

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