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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Related Compounds

9-[8-(6-Carbazol-9-yl-2-pyridinyl)dibenzofuran-2-yl]-3,6-difluorocarbazole
CID 89433789
9-[6-(8-Carbazol-9-yldibenzofuran-2-yl)-2-pyridinyl]-3,6-difluorocarbazole
CID 89433790
3-[9-[4-(8-Fluorodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276701
3-[9-[4-(6-Fluorodibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276721
11-[6-(2,3,5,6-Tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 122435450
11-[2-[4-[2-([1]Benzofuro[3,2-b]carbazol-11-yl)-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 138712677
14-[2-[4-[2-(9-Oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138712678
4-Dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
CID 138736622
9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole
CID 146664308
9-[3-[4-(2-Carbazol-9-yl-4-fluorodibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-fluorodibenzofuran-2-yl]carbazole
CID 147932592
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148018353
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148229630

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).