11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole

C46H27N3OS — CID 118154245

IUPAC11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)46-47-38(35-17-10-16-34-33-15-6-9-20-43(33)51-45(34)35)27-44(48-46)49-39-18-7-4-13-31(39)36-26-42-37(25-40(36)49)32-14-5-8-19-41(32)50-42/h1-27H
InChIKeyNXMFGUOUPGZEHL-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole

11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 118154245) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole
PubChem CID118154245
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)46-47-38(35-17-10-16-34-33-15-6-9-20-43(33)51-45(34)35)27-44(48-46)49-39-18-7-4-13-31(39)36-26-42-37(25-40(36)49)32-14-5-8-19-41(32)50-42/h1-27H
InChIKeyNXMFGUOUPGZEHL-UHFFFAOYSA-N
XLogP12.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole (CID 118154245) is 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1.
What is the InChIKey of 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is NXMFGUOUPGZEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)46-47-38(35-17-10-16-34-33-15-6-9-20-43(33)51-45(34)35)27-44(48-46)49-39-18-7-4-13-31(39)36-26-42-37(25-40(36)49)32-14-5-8-19-41(32)50-42/h1-27H.
What are the key properties of 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole?
11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 669.81 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 118154245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).