7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine

C70H46N6OS — CID 160719841

IUPAC7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4c5ccccc5n(-c5ccccc5)c34)cc3sc4cc(-c5cccc(N(c6ccncc6)c6cnc7oc8ccccc8c7c6)c5)ccc4c23)cc1
InChIInChI=1S/C70H46N6OS/c1-5-20-49(21-6-1)74(50-22-7-2-8-23-50)64-44-55(75(51-24-9-3-10-25-51)63-33-18-31-59-57-29-13-15-32-62(57)76(69(59)63)52-26-11-4-12-27-52)45-67-68(64)60-36-35-48(42-66(60)78-67)47-19-17-28-54(41-47)73(53-37-39-71-40-38-53)56-43-61-58-30-14-16-34-65(58)77-70(61)72-46-56/h1-46H
InChIKeyRSYOAWWQOMGBDO-UHFFFAOYSA-N
MW1019.25 g/mol
LogP19.92
Rot. Bonds11

About 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine

7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine (PubChem CID 160719841) has the molecular formula C70H46N6OS and a molecular weight of 1019.25 g/mol. Its IUPAC name is 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine.

Molecular Properties

Compound Name7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine
PubChem CID160719841
Molecular FormulaC70H46N6OS
Molecular Weight1019.25 g/mol
Exact Mass1018.35
IUPAC Name7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4c5ccccc5n(-c5ccccc5)c34)cc3sc4cc(-c5cccc(N(c6ccncc6)c6cnc7oc8ccccc8c7c6)c5)ccc4c23)cc1
InChIInChI=1S/C70H46N6OS/c1-5-20-49(21-6-1)74(50-22-7-2-8-23-50)64-44-55(75(51-24-9-3-10-25-51)63-33-18-31-59-57-29-13-15-32-62(57)76(69(59)63)52-26-11-4-12-27-52)45-67-68(64)60-36-35-48(42-66(60)78-67)47-19-17-28-54(41-47)73(53-37-39-71-40-38-53)56-43-61-58-30-14-16-34-65(58)77-70(61)72-46-56/h1-46H
InChIKeyRSYOAWWQOMGBDO-UHFFFAOYSA-N
XLogP19.92
TPSA53.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.25
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine?
The IUPAC name of 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine (CID 160719841) is 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine.
What is the SMILES notation for 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine?
The canonical SMILES for 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4c5ccccc5n(-c5ccccc5)c34)cc3sc4cc(-c5cccc(N(c6ccncc6)c6cnc7oc8ccccc8c7c6)c5)ccc4c23)cc1.
What is the InChIKey of 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine?
The InChIKey is RSYOAWWQOMGBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6OS/c1-5-20-49(21-6-1)74(50-22-7-2-8-23-50)64-44-55(75(51-24-9-3-10-25-51)63-33-18-31-59-57-29-13-15-32-62(57)76(69(59)63)52-26-11-4-12-27-52)45-67-68(64)60-36-35-48(42-66(60)78-67)47-19-17-28-54(41-47)73(53-37-39-71-40-38-53)56-43-61-58-30-14-16-34-65(58)77-70(61)72-46-56/h1-46H.
What are the key properties of 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine?
7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine has a molecular weight of 1019.25 g/mol, XLogP of 19.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-1-yl)dibenzothiophene-1,3-diamine is sourced from PubChem (CID 160719841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).