3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide

C53H38N4S — CID 88556471

IUPAC3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
SMILESC=C(/C=C\N=C(/N)n1c2c(c3ccccc31)=CC(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)CC=2)c1cccc2c1sc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C53H38N4S/c1-34(40-19-12-20-43-46-33-36(35-13-4-2-5-14-35)25-28-51(46)58-52(40)43)29-30-55-53(54)57-48-22-11-9-18-42(48)45-32-38(24-27-50(45)57)37-23-26-49-44(31-37)41-17-8-10-21-47(41)56(49)39-15-6-3-7-16-39/h2-23,25-33,38H,1,24H2,(H2,54,55)/b30-29-
InChIKeyPBWNJIPQNZTPIR-FLWNBWAVSA-N
MW762.98 g/mol
LogP11.91
Rot. Bonds6

About 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide

3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide (PubChem CID 88556471) has the molecular formula C53H38N4S and a molecular weight of 762.98 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide.

Molecular Properties

Compound Name3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
PubChem CID88556471
Molecular FormulaC53H38N4S
Molecular Weight762.98 g/mol
Exact Mass762.28
IUPAC Name3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
SMILESC=C(/C=C\N=C(/N)n1c2c(c3ccccc31)=CC(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)CC=2)c1cccc2c1sc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C53H38N4S/c1-34(40-19-12-20-43-46-33-36(35-13-4-2-5-14-35)25-28-51(46)58-52(40)43)29-30-55-53(54)57-48-22-11-9-18-42(48)45-32-38(24-27-50(45)57)37-23-26-49-44(31-37)41-17-8-10-21-47(41)56(49)39-15-6-3-7-16-39/h2-23,25-33,38H,1,24H2,(H2,54,55)/b30-29-
InChIKeyPBWNJIPQNZTPIR-FLWNBWAVSA-N
XLogP11.91
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
CID 88556445
1,9-diphenyl-6-[9-(4-phenylphenyl)-2,3-dihydrocarbazol-3-yl]carbazole
CID 174277781
9-phenyl-3-[3-(8-phenyldibenzothiophen-4-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492215
5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 142347167
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
9-phenyl-3-(9-phenylcarbazol-2-yl)-6-[9-[3-(9-phenylcarbazol-3-yl)phenyl]-2,3-dihydrodibenzofuran-2-yl]carbazole
CID 142347158
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
9-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-3-phenylcarbazole
CID 123499174
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?
The IUPAC name of 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide (CID 88556471) is 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide.
What is the SMILES notation for 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?
The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide is C=C(/C=C\N=C(/N)n1c2c(c3ccccc31)=CC(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)CC=2)c1cccc2c1sc1ccc(-c3ccccc3)cc12.
What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?
The InChIKey is PBWNJIPQNZTPIR-FLWNBWAVSA-N. The full InChI is InChI=1S/C53H38N4S/c1-34(40-19-12-20-43-46-33-36(35-13-4-2-5-14-35)25-28-51(46)58-52(40)43)29-30-55-53(54)57-48-22-11-9-18-42(48)45-32-38(24-27-50(45)57)37-23-26-49-44(31-37)41-17-8-10-21-47(41)56(49)39-15-6-3-7-16-39/h2-23,25-33,38H,1,24H2,(H2,54,55)/b30-29-.
What are the key properties of 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?
3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide has a molecular weight of 762.98 g/mol, XLogP of 11.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide is sourced from PubChem (CID 88556471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).