1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine

C52H40N4 — CID 145110258

IUPAC1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine
SMILESC1=CC(c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n(N(c4ccc(-c5ccccc5)cc4)C4C=CC(c5ncccn5)=CC4)c23)=CCC1
InChIInChI=1S/C52H40N4/c1-5-14-37(15-6-1)40-22-27-45(28-23-40)55(46-29-24-42(25-30-46)52-53-32-13-33-54-52)56-50-31-26-43(38-16-7-2-8-17-38)34-48(50)49-36-44(39-18-9-3-10-19-39)35-47(51(49)56)41-20-11-4-12-21-41/h1-3,5-11,13-29,31-36,46H,4,12,30H2
InChIKeyGLCNWVJZGAOYDA-UHFFFAOYSA-N
MW720.92 g/mol
LogP13.00
Rot. Bonds8

About 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine

1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine (PubChem CID 145110258) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine
PubChem CID145110258
Molecular FormulaC52H40N4
Molecular Weight720.92 g/mol
Exact Mass720.33
IUPAC Name1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine
SMILESC1=CC(c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n(N(c4ccc(-c5ccccc5)cc4)C4C=CC(c5ncccn5)=CC4)c23)=CCC1
InChIInChI=1S/C52H40N4/c1-5-14-37(15-6-1)40-22-27-45(28-23-40)55(46-29-24-42(25-30-46)52-53-32-13-33-54-52)56-50-31-26-43(38-16-7-2-8-17-38)34-48(50)49-36-44(39-18-9-3-10-19-39)35-47(51(49)56)41-20-11-4-12-21-41/h1-3,5-11,13-29,31-36,46H,4,12,30H2
InChIKeyGLCNWVJZGAOYDA-UHFFFAOYSA-N
XLogP13.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-4,6-diphenyl-N,N-bis(4-pyridin-4-ylphenyl)carbazol-9-amine
CID 145110358
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427
N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166876411
9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177276855
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
24-(3-cyclohexa-1,5-dien-1-ylphenyl)-6,10-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene;ethane
CID 144604490
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905
N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[4-(3,4,10,11-tetrahydro-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]aniline
CID 144907047
N-methyl-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]aniline
CID 129281968
2-cyclohexa-1,5-dien-1-ylpyrimidine
CID 19608834
2-(6-cyclohexa-1,5-dien-1-yl-1,3-diphenylcarbazol-9-yl)-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 145110266
N-[4-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triphenylcarbazol-9-amine
CID 145110416

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine (CID 145110258) is 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine is C1=CC(c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n(N(c4ccc(-c5ccccc5)cc4)C4C=CC(c5ncccn5)=CC4)c23)=CCC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine?
The InChIKey is GLCNWVJZGAOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c1-5-14-37(15-6-1)40-22-27-45(28-23-40)55(46-29-24-42(25-30-46)52-53-32-13-33-54-52)56-50-31-26-43(38-16-7-2-8-17-38)34-48(50)49-36-44(39-18-9-3-10-19-39)35-47(51(49)56)41-20-11-4-12-21-41/h1-3,5-11,13-29,31-36,46H,4,12,30H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine?
1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine has a molecular weight of 720.92 g/mol, XLogP of 13.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-3,6-diphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl)carbazol-9-amine is sourced from PubChem (CID 145110258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).