5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole

C58H40N4O — CID 156510324

IUPAC5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC=C1n1c2ccccc2c2c(C3=CC=C(n4c5ccccc5c5ccccc54)CC3)cc3c4ccccc4oc3c21
InChIInChI=1S/C58H40N4O/c1-3-15-38(16-4-1)49-36-50(60-58(59-49)40-17-5-2-6-18-40)39-29-33-42(34-30-39)62-53-25-13-9-22-46(53)55-47(35-48-45-21-10-14-26-54(45)63-57(48)56(55)62)37-27-31-41(32-28-37)61-51-23-11-7-19-43(51)44-20-8-12-24-52(44)61/h1-27,29,31,33-36,39H,28,30,32H2
InChIKeyUDUQKZOFVRPVPW-UHFFFAOYSA-N
MW808.99 g/mol
LogP15.23
Rot. Bonds6

About 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole

5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 156510324) has the molecular formula C58H40N4O and a molecular weight of 808.99 g/mol. Its IUPAC name is 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID156510324
Molecular FormulaC58H40N4O
Molecular Weight808.99 g/mol
Exact Mass808.32
IUPAC Name5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC=C1n1c2ccccc2c2c(C3=CC=C(n4c5ccccc5c5ccccc54)CC3)cc3c4ccccc4oc3c21
InChIInChI=1S/C58H40N4O/c1-3-15-38(16-4-1)49-36-50(60-58(59-49)40-17-5-2-6-18-40)39-29-33-42(34-30-39)62-53-25-13-9-22-46(53)55-47(35-48-45-21-10-14-26-54(45)63-57(48)56(55)62)37-27-31-41(32-28-37)61-51-23-11-7-19-43(51)44-20-8-12-24-52(44)61/h1-27,29,31,33-36,39H,28,30,32H2
InChIKeyUDUQKZOFVRPVPW-UHFFFAOYSA-N
XLogP15.23
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Related Compounds

5-[4-[6-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146407363
5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
CID 126656553
5-dibenzofuran-2-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 134252535
9-[4-[2-phenyl-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]cyclohepta-1,3,6-trien-1-yl]carbazole
CID 167147132
5-dibenzothiophen-2-yl-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 134252561
5-[2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-phenylpyrimidin-4-yl]-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 126656335
12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
5-[4-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146407362
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635349
9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene
CID 166874926
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649916
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole (CID 156510324) is 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole is C1=CC(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC=C1n1c2ccccc2c2c(C3=CC=C(n4c5ccccc5c5ccccc54)CC3)cc3c4ccccc4oc3c21.
What is the InChIKey of 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is UDUQKZOFVRPVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4O/c1-3-15-38(16-4-1)49-36-50(60-58(59-49)40-17-5-2-6-18-40)39-29-33-42(34-30-39)62-53-25-13-9-22-46(53)55-47(35-48-45-21-10-14-26-54(45)63-57(48)56(55)62)37-27-31-41(32-28-37)61-51-23-11-7-19-43(51)44-20-8-12-24-52(44)61/h1-27,29,31,33-36,39H,28,30,32H2.
What are the key properties of 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 808.99 g/mol, XLogP of 15.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-12-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 156510324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).