9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole

C56H34N6O — CID 58501595

IUPAC9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5oc6ccc(-c7ccc8c(c7)c7c(-c9ncccn9)cccc7n8-c7ccccc7)cc6c5c4)cc3c3c(-c4ncccn4)cccc32)cc1
InChIInChI=1S/C56H34N6O/c1-3-11-39(12-4-1)61-47-23-19-35(33-45(47)53-41(15-7-17-49(53)61)55-57-27-9-28-58-55)37-21-25-51-43(31-37)44-32-38(22-26-52(44)63-51)36-20-24-48-46(34-36)54-42(56-59-29-10-30-60-56)16-8-18-50(54)62(48)40-13-5-2-6-14-40/h1-34H
InChIKeyOJOLZRFWGYKMEP-UHFFFAOYSA-N
MW806.93 g/mol
LogP14.03
Rot. Bonds6

About 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole

9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole (PubChem CID 58501595) has the molecular formula C56H34N6O and a molecular weight of 806.93 g/mol. Its IUPAC name is 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole.

Molecular Properties

Compound Name9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole
PubChem CID58501595
Molecular FormulaC56H34N6O
Molecular Weight806.93 g/mol
Exact Mass806.28
IUPAC Name9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5oc6ccc(-c7ccc8c(c7)c7c(-c9ncccn9)cccc7n8-c7ccccc7)cc6c5c4)cc3c3c(-c4ncccn4)cccc32)cc1
InChIInChI=1S/C56H34N6O/c1-3-11-39(12-4-1)61-47-23-19-35(33-45(47)53-41(15-7-17-49(53)61)55-57-27-9-28-58-55)37-21-25-51-43(31-37)44-32-38(22-26-52(44)63-51)36-20-24-48-46(34-36)54-42(56-59-29-10-30-60-56)16-8-18-50(54)62(48)40-13-5-2-6-14-40/h1-34H
InChIKeyOJOLZRFWGYKMEP-UHFFFAOYSA-N
XLogP14.03
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole?
The IUPAC name of 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole (CID 58501595) is 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole.
What is the SMILES notation for 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole?
The canonical SMILES for 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole is c1ccc(-n2c3ccc(-c4ccc5oc6ccc(-c7ccc8c(c7)c7c(-c9ncccn9)cccc7n8-c7ccccc7)cc6c5c4)cc3c3c(-c4ncccn4)cccc32)cc1.
What is the InChIKey of 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole?
The InChIKey is OJOLZRFWGYKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6O/c1-3-11-39(12-4-1)61-47-23-19-35(33-45(47)53-41(15-7-17-49(53)61)55-57-27-9-28-58-55)37-21-25-51-43(31-37)44-32-38(22-26-52(44)63-51)36-20-24-48-46(34-36)54-42(56-59-29-10-30-60-56)16-8-18-50(54)62(48)40-13-5-2-6-14-40/h1-34H.
What are the key properties of 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole?
9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole has a molecular weight of 806.93 g/mol, XLogP of 14.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[8-(9-phenyl-5-pyrimidin-2-ylcarbazol-3-yl)dibenzofuran-2-yl]-5-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 58501595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).