3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole

C55H40N4O — CID 167001853

IUPAC3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
SMILESCCCCc1cccc2c1oc1cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C55H40N4O/c1-2-3-16-36-21-15-27-46-45-31-29-40(35-51(45)60-52(36)46)39-30-32-50-48(34-39)44-25-12-13-28-49(44)59(50)42-23-14-22-41(33-42)43-24-10-11-26-47(43)55-57-53(37-17-6-4-7-18-37)56-54(58-55)38-19-8-5-9-20-38/h4-15,17-35H,2-3,16H2,1H3
InChIKeyPGJPCSKDORMEQV-UHFFFAOYSA-N
MW772.95 g/mol
LogP14.55
Rot. Bonds9

About 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole

3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole (PubChem CID 167001853) has the molecular formula C55H40N4O and a molecular weight of 772.95 g/mol. Its IUPAC name is 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
PubChem CID167001853
Molecular FormulaC55H40N4O
Molecular Weight772.95 g/mol
Exact Mass772.32
IUPAC Name3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
SMILESCCCCc1cccc2c1oc1cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C55H40N4O/c1-2-3-16-36-21-15-27-46-45-31-29-40(35-51(45)60-52(36)46)39-30-32-50-48(34-39)44-25-12-13-28-49(44)59(50)42-23-14-22-41(33-42)43-24-10-11-26-47(43)55-57-53(37-17-6-4-7-18-37)56-54(58-55)38-19-8-5-9-20-38/h4-15,17-35H,2-3,16H2,1H3
InChIKeyPGJPCSKDORMEQV-UHFFFAOYSA-N
XLogP14.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
The IUPAC name of 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole (CID 167001853) is 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole is CCCCc1cccc2c1oc1cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12.
What is the InChIKey of 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
The InChIKey is PGJPCSKDORMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4O/c1-2-3-16-36-21-15-27-46-45-31-29-40(35-51(45)60-52(36)46)39-30-32-50-48(34-39)44-25-12-13-28-49(44)59(50)42-23-14-22-41(33-42)43-24-10-11-26-47(43)55-57-53(37-17-6-4-7-18-37)56-54(58-55)38-19-8-5-9-20-38/h4-15,17-35H,2-3,16H2,1H3.
What are the key properties of 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole?
3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole has a molecular weight of 772.95 g/mol, XLogP of 14.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butyldibenzofuran-3-yl)-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 167001853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).