6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene

C60H49N5 — CID 145358067

IUPAC6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene
SMILESCc1c(N)ccc2c1c1cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c1n2/C(N)=N/C(=C\Cc1ccccc1)c1ccc(-c2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C53H41N5.C7H8/c1-35-45(54)30-33-49-51(35)43-21-13-23-50(57-47-22-12-11-20-42(47)44-34-41(29-32-48(44)57)38-18-9-4-10-19-38)52(43)58(49)53(55)56-46(31-24-36-14-5-2-6-15-36)40-27-25-39(26-28-40)37-16-7-3-8-17-37;1-7-5-3-2-4-6-7/h2-23,25-34H,24,54H2,1H3,(H2,55,56);2-6H,1H3/b46-31-;
InChIKeyXMQCHTQWVPFBSG-DCZGJGHBSA-N
MW840.09 g/mol
LogP14.56
Rot. Bonds7

About 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene

6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene (PubChem CID 145358067) has the molecular formula C60H49N5 and a molecular weight of 840.09 g/mol. Its IUPAC name is 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene.

Molecular Properties

Compound Name6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene
PubChem CID145358067
Molecular FormulaC60H49N5
Molecular Weight840.09 g/mol
Exact Mass839.40
IUPAC Name6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene
SMILESCc1c(N)ccc2c1c1cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c1n2/C(N)=N/C(=C\Cc1ccccc1)c1ccc(-c2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C53H41N5.C7H8/c1-35-45(54)30-33-49-51(35)43-21-13-23-50(57-47-22-12-11-20-42(47)44-34-41(29-32-48(44)57)38-18-9-4-10-19-38)52(43)58(49)53(55)56-46(31-24-36-14-5-2-6-15-36)40-27-25-39(26-28-40)37-16-7-3-8-17-37;1-7-5-3-2-4-6-7/h2-23,25-34H,24,54H2,1H3,(H2,55,56);2-6H,1H3/b46-31-;
InChIKeyXMQCHTQWVPFBSG-DCZGJGHBSA-N
XLogP14.56
TPSA74.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.09
LogP ≤ 514.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-1-[3-(4-carbazol-9-ylphenyl)phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 143099604
N'-[(Z)-1,3-bis(3-phenylphenyl)but-1-enyl]-12-phenylindolo[3,2-c]carbazole-5-carboximidamide
CID 163763691
9H-carbazole;N'-[(Z)-1-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(4-phenanthren-9-ylphenyl)prop-1-enyl]benzenecarboximidamide;ethane;propane
CID 144680677
8-carbazol-9-yl-4-phenylmethoxy-9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazol-3-amine
CID 145357904
N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
CID 145299244
3-(4-benzylphenyl)-9-(2-methylphenyl)carbazole
CID 157348806
4-(5-naphthalen-1-ylindolo[3,2-c]carbazol-12-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 139303974
N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine
CID 123746093
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159733846
9-[5-[3-[3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole;9-[5-[3-[3-[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4-methylphenyl)carbazole;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]-3-(4-methylphenyl)carbazole
CID 163967215

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene?
The IUPAC name of 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene (CID 145358067) is 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene.
What is the SMILES notation for 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene?
The canonical SMILES for 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene is Cc1c(N)ccc2c1c1cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c1n2/C(N)=N/C(=C\Cc1ccccc1)c1ccc(-c2ccccc2)cc1.Cc1ccccc1.
What is the InChIKey of 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene?
The InChIKey is XMQCHTQWVPFBSG-DCZGJGHBSA-N. The full InChI is InChI=1S/C53H41N5.C7H8/c1-35-45(54)30-33-49-51(35)43-21-13-23-50(57-47-22-12-11-20-42(47)44-34-41(29-32-48(44)57)38-18-9-4-10-19-38)52(43)58(49)53(55)56-46(31-24-36-14-5-2-6-15-36)40-27-25-39(26-28-40)37-16-7-3-8-17-37;1-7-5-3-2-4-6-7/h2-23,25-34H,24,54H2,1H3,(H2,55,56);2-6H,1H3/b46-31-;.
What are the key properties of 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene?
6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene has a molecular weight of 840.09 g/mol, XLogP of 14.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-1-(3-phenylcarbazol-9-yl)-N'-[(Z)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]carbazole-9-carboximidamide;toluene is sourced from PubChem (CID 145358067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).