3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole

C45H27F2NOS — CID 134337714

IUPAC3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
SMILESCc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2sc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C45H27F2NOS/c1-26-20-34-35-23-30(29-16-18-40-33(22-29)32-14-8-9-15-39(32)49-40)24-38(47)44(35)48(43(34)37(46)21-26)31-17-19-41-36(25-31)42(27-10-4-2-5-11-27)45(50-41)28-12-6-3-7-13-28/h2-25H,1H3
InChIKeyGQBUFACKQXULOA-UHFFFAOYSA-N
MW667.78 g/mol
LogP13.49
Rot. Bonds4

About 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole

3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole (PubChem CID 134337714) has the molecular formula C45H27F2NOS and a molecular weight of 667.78 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
PubChem CID134337714
Molecular FormulaC45H27F2NOS
Molecular Weight667.78 g/mol
Exact Mass667.18
IUPAC Name3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
SMILESCc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2sc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C45H27F2NOS/c1-26-20-34-35-23-30(29-16-18-40-33(22-29)32-14-8-9-15-39(32)49-40)24-38(47)44(35)48(43(34)37(46)21-26)31-17-19-41-36(25-31)42(27-10-4-2-5-11-27)45(50-41)28-12-6-3-7-13-28/h2-25H,1H3
InChIKeyGQBUFACKQXULOA-UHFFFAOYSA-N
XLogP13.49
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-([1,1'-biphenyl]-4-yl)-3'-(9H-carbazol-9-yl)-N-(4-(dibenzo[b,d]furan-4-yl)phenyl)-[1,1'-biphenyl]-4-amine
CID 118952247
18-[3-(12-Oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119515
4-[3-[5-(2-dibenzofuran-4-ylethyl)-7-methyl-8-[(Z)-prop-1-enyl]naphthalen-1-yl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole
CID 129225547
4-[3-(9-dibenzofuran-2-ylcarbazol-2-yl)-5-dibenzothiophen-4-ylphenyl]-9-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]carbazole
CID 129225641
9-Cyclohexa-1,3-dien-1-yl-3,6-di(dibenzofuran-2-yl)carbazole
CID 134223168
9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole
CID 134223176
Dibenzofuran-2-yl-diphenyl-(9-phenylcarbazol-3-yl)-lambda4-sulfane
CID 134223188
7-Dibenzothiophen-4-yl-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223320
7-(4-Dibenzothiophen-4-ylphenyl)-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223327
11-Phenyl-8-(11-phenyl-[1]benzothiolo[3,2-b]carbazol-9-yl)-[1]benzofuro[3,2-b]carbazole
CID 134223348
11-Phenyl-8-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-[1]benzofuro[3,2-b]carbazole
CID 134223351
11-Phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzofuro[3,2-b]carbazole
CID 134223367

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
The IUPAC name of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole (CID 134337714) is 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole.
What is the SMILES notation for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
The canonical SMILES for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole is Cc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2sc(-c3ccccc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
The InChIKey is GQBUFACKQXULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F2NOS/c1-26-20-34-35-23-30(29-16-18-40-33(22-29)32-14-8-9-15-39(32)49-40)24-38(47)44(35)48(43(34)37(46)21-26)31-17-19-41-36(25-31)42(27-10-4-2-5-11-27)45(50-41)28-12-6-3-7-13-28/h2-25H,1H3.
What are the key properties of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole has a molecular weight of 667.78 g/mol, XLogP of 13.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole is sourced from PubChem (CID 134337714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).