N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide

C66H56N4 — CID 167312536

IUPACN'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide
SMILESCC1=C(c2ccccc2C)CCC=C1n1c2ccccc2c2cc(-c3cccc4c3c3ccccc3n4/C(N)=N/C(=CCc3ccc(-c4ccccc4)cc3)C3=CCC(C4=CCCC=C4)C=C3)ccc21
InChIInChI=1S/C66H56N4/c1-44-17-9-10-22-53(44)54-25-15-29-60(45(54)2)69-61-27-13-11-23-56(61)58-43-52(40-42-63(58)69)55-26-16-30-64-65(55)57-24-12-14-28-62(57)70(64)66(67)68-59(51-38-36-50(37-39-51)48-20-7-4-8-21-48)41-33-46-31-34-49(35-32-46)47-18-5-3-6-19-47/h3,5-7,9-14,16-24,26-32,34-36,38-43,50H,4,8,15,25,33,37H2,1-2H3,(H2,67,68)
InChIKeyIYKSBVLUZFFSST-UHFFFAOYSA-N
MW905.20 g/mol
LogP16.72
Rot. Bonds9

About N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide

N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide (PubChem CID 167312536) has the molecular formula C66H56N4 and a molecular weight of 905.20 g/mol. Its IUPAC name is N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide.

Molecular Properties

Compound NameN'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide
PubChem CID167312536
Molecular FormulaC66H56N4
Molecular Weight905.20 g/mol
Exact Mass904.45
IUPAC NameN'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide
SMILESCC1=C(c2ccccc2C)CCC=C1n1c2ccccc2c2cc(-c3cccc4c3c3ccccc3n4/C(N)=N/C(=CCc3ccc(-c4ccccc4)cc3)C3=CCC(C4=CCCC=C4)C=C3)ccc21
InChIInChI=1S/C66H56N4/c1-44-17-9-10-22-53(44)54-25-15-29-60(45(54)2)69-61-27-13-11-23-56(61)58-43-52(40-42-63(58)69)55-26-16-30-64-65(55)57-24-12-14-28-62(57)70(64)66(67)68-59(51-38-36-50(37-39-51)48-20-7-4-8-21-48)41-33-46-31-34-49(35-32-46)47-18-5-3-6-19-47/h3,5-7,9-14,16-24,26-32,34-36,38-43,50H,4,8,15,25,33,37H2,1-2H3,(H2,67,68)
InChIKeyIYKSBVLUZFFSST-UHFFFAOYSA-N
XLogP16.72
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.20
LogP ≤ 516.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide?
The IUPAC name of N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide (CID 167312536) is N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide.
What is the SMILES notation for N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide?
The canonical SMILES for N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide is CC1=C(c2ccccc2C)CCC=C1n1c2ccccc2c2cc(-c3cccc4c3c3ccccc3n4/C(N)=N/C(=CCc3ccc(-c4ccccc4)cc3)C3=CCC(C4=CCCC=C4)C=C3)ccc21.
What is the InChIKey of N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide?
The InChIKey is IYKSBVLUZFFSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N4/c1-44-17-9-10-22-53(44)54-25-15-29-60(45(54)2)69-61-27-13-11-23-56(61)58-43-52(40-42-63(58)69)55-26-16-30-64-65(55)57-24-12-14-28-62(57)70(64)66(67)68-59(51-38-36-50(37-39-51)48-20-7-4-8-21-48)41-33-46-31-34-49(35-32-46)47-18-5-3-6-19-47/h3,5-7,9-14,16-24,26-32,34-36,38-43,50H,4,8,15,25,33,37H2,1-2H3,(H2,67,68).
What are the key properties of N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide?
N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide has a molecular weight of 905.20 g/mol, XLogP of 16.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide is sourced from PubChem (CID 167312536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).