7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole

C57H36N2OS — CID 134223439

IUPAC7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5cccc6c5sc5ccccc56)oc5ccccc57)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C57H36N2OS/c1-57(2)46-19-9-6-15-36(46)40-29-43-41-27-33(23-25-48(41)58(51(43)31-47(40)57)35-13-4-3-5-14-35)34-24-26-49-42(28-34)44-30-45-37-16-7-10-21-53(37)60-54(45)32-52(44)59(49)50-20-12-18-39-38-17-8-11-22-55(38)61-56(39)50/h3-32H,1-2H3
InChIKeyHDPCNUXPKHFBMZ-UHFFFAOYSA-N
MW797.00 g/mol
LogP16.12
Rot. Bonds3

About 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole

7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole (PubChem CID 134223439) has the molecular formula C57H36N2OS and a molecular weight of 797.00 g/mol. Its IUPAC name is 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole
PubChem CID134223439
Molecular FormulaC57H36N2OS
Molecular Weight797.00 g/mol
Exact Mass796.25
IUPAC Name7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5cccc6c5sc5ccccc56)oc5ccccc57)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C57H36N2OS/c1-57(2)46-19-9-6-15-36(46)40-29-43-41-27-33(23-25-48(41)58(51(43)31-47(40)57)35-13-4-3-5-14-35)34-24-26-49-42(28-34)44-30-45-37-16-7-10-21-53(37)60-54(45)32-52(44)59(49)50-20-12-18-39-38-17-8-11-22-55(38)61-56(39)50/h3-32H,1-2H3
InChIKeyHDPCNUXPKHFBMZ-UHFFFAOYSA-N
XLogP16.12
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole (CID 134223439) is 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5cccc6c5sc5ccccc56)oc5ccccc57)ccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole?
The InChIKey is HDPCNUXPKHFBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2OS/c1-57(2)46-19-9-6-15-36(46)40-29-43-41-27-33(23-25-48(41)58(51(43)31-47(40)57)35-13-4-3-5-14-35)34-24-26-49-42(28-34)44-30-45-37-16-7-10-21-53(37)60-54(45)32-52(44)59(49)50-20-12-18-39-38-17-8-11-22-55(38)61-56(39)50/h3-32H,1-2H3.
What are the key properties of 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole?
7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole has a molecular weight of 797.00 g/mol, XLogP of 16.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dibenzothiophen-4-yl-10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 134223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).