5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole

C52H31N7O — CID 121419670

IUPAC5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n(-c3cccc4c3c3ccccc3n4-n3nccc3-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)c3ccccc3n21
InChIInChI=1S/C52H31N7O/c1-5-16-41-34(12-1)37-30-32(24-26-42(37)55(41)33-25-27-50-38(31-33)35-13-3-10-23-49(35)60-50)40-28-29-53-59(40)58-43-17-6-2-14-36(43)51-47(21-11-22-48(51)58)57-46-20-9-8-19-45(46)56-44-18-7-4-15-39(44)54-52(56)57/h1-31H
InChIKeyRMVVDHWOYXZBLQ-UHFFFAOYSA-N
MW769.87 g/mol
LogP12.71
Rot. Bonds4

About 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole

5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 121419670) has the molecular formula C52H31N7O and a molecular weight of 769.87 g/mol. Its IUPAC name is 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID121419670
Molecular FormulaC52H31N7O
Molecular Weight769.87 g/mol
Exact Mass769.26
IUPAC Name5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n(-c3cccc4c3c3ccccc3n4-n3nccc3-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)c3ccccc3n21
InChIInChI=1S/C52H31N7O/c1-5-16-41-34(12-1)37-30-32(24-26-42(37)55(41)33-25-27-50-38(31-33)35-13-3-10-23-49(35)60-50)40-28-29-53-59(40)58-43-17-6-2-14-36(43)51-47(21-11-22-48(51)58)57-46-20-9-8-19-45(46)56-44-18-7-4-15-39(44)54-52(56)57/h1-31H
InChIKeyRMVVDHWOYXZBLQ-UHFFFAOYSA-N
XLogP12.71
TPSA63.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.87
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole (CID 121419670) is 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)nc1n(-c3cccc4c3c3ccccc3n4-n3nccc3-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)c3ccccc3n21.
What is the InChIKey of 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is RMVVDHWOYXZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N7O/c1-5-16-41-34(12-1)37-30-32(24-26-42(37)55(41)33-25-27-50-38(31-33)35-13-3-10-23-49(35)60-50)40-28-29-53-59(40)58-43-17-6-2-14-36(43)51-47(21-11-22-48(51)58)57-46-20-9-8-19-45(46)56-44-18-7-4-15-39(44)54-52(56)57/h1-31H.
What are the key properties of 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole?
5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 769.87 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[5-(9-dibenzofuran-2-ylcarbazol-3-yl)pyrazol-1-yl]carbazol-4-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 121419670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).