3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide

C57H46N4 — CID 70812909

IUPAC3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide
SMILESC=c1cccc/c1=C(/N=C(\N)C1=CC(c2cccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7C=CC=CC7)c6c5)ccc43)c2)=CCC1)C1=CCCC=C1
InChIInChI=1S/C57H46N4/c1-38-16-8-9-25-47(38)56(39-17-4-2-5-18-39)59-57(58)44-21-14-19-40(34-44)41-20-15-24-46(35-41)61-53-29-13-11-27-49(53)51-36-42(31-33-54(51)61)43-30-32-50-48-26-10-12-28-52(48)60(55(50)37-43)45-22-6-3-7-23-45/h3-4,6-13,15-20,22,24-37,45H,1-2,5,14,21,23H2,(H2,58,59)/b56-47-
InChIKeyJTHYCEZSHYIKPV-HPNROGNESA-N
MW787.02 g/mol
LogP12.57
Rot. Bonds7

About 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide

3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide (PubChem CID 70812909) has the molecular formula C57H46N4 and a molecular weight of 787.02 g/mol. Its IUPAC name is 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide
PubChem CID70812909
Molecular FormulaC57H46N4
Molecular Weight787.02 g/mol
Exact Mass786.37
IUPAC Name3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide
SMILESC=c1cccc/c1=C(/N=C(\N)C1=CC(c2cccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7C=CC=CC7)c6c5)ccc43)c2)=CCC1)C1=CCCC=C1
InChIInChI=1S/C57H46N4/c1-38-16-8-9-25-47(38)56(39-17-4-2-5-18-39)59-57(58)44-21-14-19-40(34-44)41-20-15-24-46(35-41)61-53-29-13-11-27-49(53)51-36-42(31-33-54(51)61)43-30-32-50-48-26-10-12-28-52(48)60(55(50)37-43)45-22-6-3-7-23-45/h3-4,6-13,15-20,22,24-37,45H,1-2,5,14,21,23H2,(H2,58,59)/b56-47-
InChIKeyJTHYCEZSHYIKPV-HPNROGNESA-N
XLogP12.57
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 512.57
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'}

Analyze 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide (CID 70812909) is 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide is C=c1cccc/c1=C(/N=C(\N)C1=CC(c2cccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7C=CC=CC7)c6c5)ccc43)c2)=CCC1)C1=CCCC=C1.
What is the InChIKey of 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is JTHYCEZSHYIKPV-HPNROGNESA-N. The full InChI is InChI=1S/C57H46N4/c1-38-16-8-9-25-47(38)56(39-17-4-2-5-18-39)59-57(58)44-21-14-19-40(34-44)41-20-15-24-46(35-41)61-53-29-13-11-27-49(53)51-36-42(31-33-54(51)61)43-30-32-50-48-26-10-12-28-52(48)60(55(50)37-43)45-22-6-3-7-23-45/h3-4,6-13,15-20,22,24-37,45H,1-2,5,14,21,23H2,(H2,58,59)/b56-47-.
What are the key properties of 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide?
3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 787.02 g/mol, XLogP of 12.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 70812909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).