4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline

C124H105N6S+ — CID 59356177

About 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline

4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline (PubChem CID 59356177) has the molecular formula C124H105N6S+ and a molecular weight of 1711.31 g/mol. Its IUPAC name is 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline
• PubChem CID: 59356177
• Molecular Formula: C124H105N6S+
• Molecular Weight: 1711.31 g/mol
• Exact Mass: 1709.81
• IUPAC Name: 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline
• SMILES: CCCCC(CC)C[N+]1(CC(CC)CCCC)c2cc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc21
• InChI: InChI=1S/C124H105N6S/c1-5-9-38-86(7-3)84-130(85-87(8-4)39-10-6-2)115-82-98(64-74-109(115)110-75-65-99(83-116(110)130)108-77-76-107(123-124(108)126-131-125-123)89-60-70-105(71-61-89)128(102-54-34-18-35-55-102)103-56-36-19-37-57-103)97-67-79-114-112(81-97)111-80-96(88-58-68-104(69-59-88)127(100-50-30-16-31-51-100)101-52-32-17-33-53-101)66-78-113(111)129(114)106-72-62-95(63-73-106)122-120(93-46-26-14-27-47-93)118(91-42-22-12-23-43-91)117(90-40-20-11-21-41-90)119(92-44-24-13-25-45-92)121(122)94-48-28-15-29-49-94/h11-37,40-83,86-87H,5-10,38-39,84-85H2,1-4H3/q+1
• InChIKey: KFNHKEGOROZAOB-UHFFFAOYSA-N
• XLogP: 35.45
• TPSA: 37.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1711.31
LogP ≤ 5	35.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline (CID 59356177) is 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline is CCCCC(CC)C[N+]1(CC(CC)CCCC)c2cc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc21.

What is the InChIKey of 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?

The InChIKey is KFNHKEGOROZAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H105N6S/c1-5-9-38-86(7-3)84-130(85-87(8-4)39-10-6-2)115-82-98(64-74-109(115)110-75-65-99(83-116(110)130)108-77-76-107(123-124(108)126-131-125-123)89-60-70-105(71-61-89)128(102-54-34-18-35-55-102)103-56-36-19-37-57-103)97-67-79-114-112(81-97)111-80-96(88-58-68-104(69-59-88)127(100-50-30-16-31-51-100)101-52-32-17-33-53-101)66-78-113(111)129(114)106-72-62-95(63-73-106)122-120(93-46-26-14-27-47-93)118(91-42-22-12-23-43-91)117(90-40-20-11-21-41-90)119(92-44-24-13-25-45-92)121(122)94-48-28-15-29-49-94/h11-37,40-83,86-87H,5-10,38-39,84-85H2,1-4H3/q+1.

What are the key properties of 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline?

4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 1711.31 g/mol, XLogP of 35.45, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[9,9-bis(2-ethylhexyl)-7-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]carbazol-9-ium-2-yl]-9-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]carbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59356177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).