11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole

C58H40N4 — CID 167057871

IUPAC11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)c(-c3ccccc3)c2)n1
InChIInChI=1S/C58H40N4/c1-3-21-39(4-2)51-38-52(42-26-13-7-14-27-42)60-58(59-51)43-34-47(40-22-9-5-10-23-40)57(48(35-43)41-24-11-6-12-25-41)62-54-33-20-18-31-46(54)50-36-55-49(37-56(50)62)45-30-17-19-32-53(45)61(55)44-28-15-8-16-29-44/h3-38H,1-2H2/b39-21+
InChIKeyJQVDWTVIFVPRTL-LALXJTNGSA-N
MW792.99 g/mol
LogP15.09
Rot. Bonds9

About 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole

11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole (PubChem CID 167057871) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
PubChem CID167057871
Molecular FormulaC58H40N4
Molecular Weight792.99 g/mol
Exact Mass792.33
IUPAC Name11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)c(-c3ccccc3)c2)n1
InChIInChI=1S/C58H40N4/c1-3-21-39(4-2)51-38-52(42-26-13-7-14-27-42)60-58(59-51)43-34-47(40-22-9-5-10-23-40)57(48(35-43)41-24-11-6-12-25-41)62-54-33-20-18-31-46(54)50-36-55-49(37-56(50)62)45-30-17-19-32-53(45)61(55)44-28-15-8-16-29-44/h3-38H,1-2H2/b39-21+
InChIKeyJQVDWTVIFVPRTL-LALXJTNGSA-N
XLogP15.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole
CID 167401851
9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 144512043
12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole
CID 168748179
11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole
CID 165098851
2-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-phenylcarbazole
CID 168784060
11-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
CID 146280406
9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 145186418
[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
CID 145148628
9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 158582590
2,7-di(carbazol-9-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole
CID 146280653
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804
2,6-di(carbazol-9-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole
CID 146280663

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole?
The IUPAC name of 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole (CID 167057871) is 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole is C=C/C=C(\C=C)c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)c(-c3ccccc3)c2)n1.
What is the InChIKey of 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole?
The InChIKey is JQVDWTVIFVPRTL-LALXJTNGSA-N. The full InChI is InChI=1S/C58H40N4/c1-3-21-39(4-2)51-38-52(42-26-13-7-14-27-42)60-58(59-51)43-34-47(40-22-9-5-10-23-40)57(48(35-43)41-24-11-6-12-25-41)62-54-33-20-18-31-46(54)50-36-55-49(37-56(50)62)45-30-17-19-32-53(45)61(55)44-28-15-8-16-29-44/h3-38H,1-2H2/b39-21+.
What are the key properties of 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole?
11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole has a molecular weight of 792.99 g/mol, XLogP of 15.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole is sourced from PubChem (CID 167057871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).