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

C65H48N4O2S — CID 155136128

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

7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 155136128) has the molecular formula C65H48N4O2S and a molecular weight of 949.19 g/mol. Its IUPAC name is 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155136128
• Molecular Formula: C65H48N4O2S
• Molecular Weight: 949.19 g/mol
• Exact Mass: 948.35
• IUPAC Name: 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C65H48N4O2S/c1-65(2)58-13-9-8-12-54(58)55-33-28-50(40-59(55)65)68(48-24-14-42(15-25-48)41-10-6-5-7-11-41)62-37-34-53(63-64(62)67-72-66-63)45-16-26-49(27-17-45)69-60-35-22-46(43-18-29-51(70-3)30-19-43)38-56(60)57-39-47(23-36-61(57)69)44-20-31-52(71-4)32-21-44/h5-40H,1-4H3
• InChIKey: DQWVTYGBNBCHOO-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.19
LogP ≤ 5	17.25
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-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (CID 155136128) is 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)cc2)cc1.

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

The InChIKey is DQWVTYGBNBCHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N4O2S/c1-65(2)58-13-9-8-12-54(58)55-33-28-50(40-59(55)65)68(48-24-14-42(15-25-48)41-10-6-5-7-11-41)62-37-34-53(63-64(62)67-72-66-63)45-16-26-49(27-17-45)69-60-35-22-46(43-18-29-51(70-3)30-19-43)38-56(60)57-39-47(23-36-61(57)69)44-20-31-52(71-4)32-21-44/h5-40H,1-4H3.

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

7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 949.19 g/mol, XLogP of 17.25, 10 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-methoxyphenyl)carbazol-9-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155136128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).