4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

C92H84N8S — CID 155483503

IUPAC4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4ccc(-n5c6ccc(C7CCCCC7)cc6c6cc(C7CCCCC7)ccc65)cc4)c4nsnc4c(N(c4ccccc4)c4ccc(-n5c6ccc(C7CCCCC7)cc6c6cc(C7CCCCC7)ccc65)cc4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/C92H84N8S/c1-9-25-61(26-10-1)67-41-53-81-77(57-67)78-58-68(62-27-11-2-12-28-62)42-54-82(78)99(81)75-49-45-73(46-50-75)97(71-37-21-7-22-38-71)91-87-88(94-86(66-35-19-6-20-36-66)85(93-87)65-33-17-5-18-34-65)92(90-89(91)95-101-96-90)98(72-39-23-8-24-40-72)74-47-51-76(52-48-74)100-83-55-43-69(63-29-13-3-14-30-63)59-79(83)80-60-70(44-56-84(80)100)64-31-15-4-16-32-64/h5-8,17-24,33-64H,1-4,9-16,25-32H2
InChIKeyCFCNMPIVWFZJKC-UHFFFAOYSA-N
MW1333.81 g/mol
LogP26.29
Rot. Bonds14

About 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (PubChem CID 155483503) has the molecular formula C92H84N8S and a molecular weight of 1333.81 g/mol. Its IUPAC name is 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
PubChem CID155483503
Molecular FormulaC92H84N8S
Molecular Weight1333.81 g/mol
Exact Mass1332.65
IUPAC Name4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4ccc(-n5c6ccc(C7CCCCC7)cc6c6cc(C7CCCCC7)ccc65)cc4)c4nsnc4c(N(c4ccccc4)c4ccc(-n5c6ccc(C7CCCCC7)cc6c6cc(C7CCCCC7)ccc65)cc4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/C92H84N8S/c1-9-25-61(26-10-1)67-41-53-81-77(57-67)78-58-68(62-27-11-2-12-28-62)42-54-82(78)99(81)75-49-45-73(46-50-75)97(71-37-21-7-22-38-71)91-87-88(94-86(66-35-19-6-20-36-66)85(93-87)65-33-17-5-18-34-65)92(90-89(91)95-101-96-90)98(72-39-23-8-24-40-72)74-47-51-76(52-48-74)100-83-55-43-69(63-29-13-3-14-30-63)59-79(83)80-60-70(44-56-84(80)100)64-31-15-4-16-32-64/h5-8,17-24,33-64H,1-4,9-16,25-32H2
InChIKeyCFCNMPIVWFZJKC-UHFFFAOYSA-N
XLogP26.29
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.81
LogP ≤ 526.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine with MolForge

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Related Compounds

4-N,9-N-bis(4-methylphenyl)-6,7-diphenyl-4-N,9-N-bis(9-phenylcarbazol-3-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
CID 155483068
4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
CID 155483236
N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-[4-[4-(N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]anilino)phenyl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-N-phenylaniline
CID 155483229
N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-[3-[4-(N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]anilino)phenyl]-5,6-diphenylpyrazin-2-yl]-N-phenylaniline
CID 118029528
N-[2-methyl-4-[4-[3-methyl-4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 155483110
N-(4-carbazol-9-ylphenyl)-4-(4-cyclohexylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028413
N-[4-[4-[4-(3,6-dicyclopentylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,5-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 155762893
N-[4-[3,6-bis(3-phenylphenyl)carbazol-9-yl]phenyl]-4-[3-[4-(N-[4-[3,6-bis(3-phenylphenyl)carbazol-9-yl]phenyl]anilino)phenyl]quinoxalin-2-yl]-N-phenylaniline
CID 59259835
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclopentyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 168810687
N-phenyl-4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]-N-[4-(3-phenylquinoxalin-2-yl)phenyl]aniline
CID 59489315
3-carbazol-9-yl-N,N-bis(4-cyclohexylphenyl)aniline
CID 164939404
3,6-dicyclohexyl-9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;bis(9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole)
CID 159010237

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The IUPAC name of 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (CID 155483503) is 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.
What is the SMILES notation for 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The canonical SMILES for 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is c1ccc(-c2nc3c(N(c4ccccc4)c4ccc(-n5c6ccc(C7CCCCC7)cc6c6cc(C7CCCCC7)ccc65)cc4)c4nsnc4c(N(c4ccccc4)c4ccc(-n5c6ccc(C7CCCCC7)cc6c6cc(C7CCCCC7)ccc65)cc4)c3nc2-c2ccccc2)cc1.
What is the InChIKey of 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The InChIKey is CFCNMPIVWFZJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H84N8S/c1-9-25-61(26-10-1)67-41-53-81-77(57-67)78-58-68(62-27-11-2-12-28-62)42-54-82(78)99(81)75-49-45-73(46-50-75)97(71-37-21-7-22-38-71)91-87-88(94-86(66-35-19-6-20-36-66)85(93-87)65-33-17-5-18-34-65)92(90-89(91)95-101-96-90)98(72-39-23-8-24-40-72)74-47-51-76(52-48-74)100-83-55-43-69(63-29-13-3-14-30-63)59-79(83)80-60-70(44-56-84(80)100)64-31-15-4-16-32-64/h5-8,17-24,33-64H,1-4,9-16,25-32H2.
What are the key properties of 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine has a molecular weight of 1333.81 g/mol, XLogP of 26.29, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-bis[4-(3,6-dicyclohexylcarbazol-9-yl)phenyl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is sourced from PubChem (CID 155483503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).