7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

C68H54N4OS — CID 155135954

About 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 155135954) has the molecular formula C68H54N4OS and a molecular weight of 975.27 g/mol. Its IUPAC name is 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155135954
• Molecular Formula: C68H54N4OS
• Molecular Weight: 975.27 g/mol
• Exact Mass: 974.40
• IUPAC Name: 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C68H54N4OS/c1-67(2,3)50-27-16-43(17-28-50)47-25-37-60-58(40-47)59-41-48(44-18-29-51(30-19-44)68(4,5)6)26-38-61(59)72(60)54-33-22-46(23-34-54)55-36-39-62(66-65(55)69-74-70-66)71(52-12-8-7-9-13-52)53-31-20-45(21-32-53)49-24-35-57-56-14-10-11-15-63(56)73-64(57)42-49/h7-42H,1-6H3
• InChIKey: BDPZSIKQRFVBTH-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 47.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.27
LogP ≤ 5	19.42
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-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (CID 155135954) is 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4nsnc34)cc2)cc1.

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

The InChIKey is BDPZSIKQRFVBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N4OS/c1-67(2,3)50-27-16-43(17-28-50)47-25-37-60-58(40-47)59-41-48(44-18-29-51(30-19-44)68(4,5)6)26-38-61(59)72(60)54-33-22-46(23-34-54)55-36-39-62(66-65(55)69-74-70-66)71(52-12-8-7-9-13-52)53-31-20-45(21-32-53)49-24-35-57-56-14-10-11-15-63(56)73-64(57)42-49/h7-42H,1-6H3.

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

7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 975.27 g/mol, XLogP of 19.42, 8 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-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155135954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).