1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine

C47H27N3OS — CID 58479605

IUPAC1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)nccc12
InChIInChI=1S/C47H27N3OS/c1-5-15-38-30(10-1)36-26-28(20-22-40(36)49(38)42-17-9-14-35-33-13-4-8-19-44(33)52-46(35)42)29-21-23-41-37(27-29)31-11-2-6-16-39(31)50(41)47-45-34(24-25-48-47)32-12-3-7-18-43(32)51-45/h1-27H
InChIKeyACKRLJANGADQPX-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.21
Rot. Bonds3

About 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine

1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 58479605) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine
PubChem CID58479605
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)nccc12
InChIInChI=1S/C47H27N3OS/c1-5-15-38-30(10-1)36-26-28(20-22-40(36)49(38)42-17-9-14-35-33-13-4-8-19-44(33)52-46(35)42)29-21-23-41-37(27-29)31-11-2-6-16-39(31)50(41)47-45-34(24-25-48-47)32-12-3-7-18-43(32)51-45/h1-27H
InChIKeyACKRLJANGADQPX-UHFFFAOYSA-N
XLogP13.21
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine (CID 58479605) is 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine is c1ccc2c(c1)oc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)nccc12.
What is the InChIKey of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is ACKRLJANGADQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-5-15-38-30(10-1)36-26-28(20-22-40(36)49(38)42-17-9-14-35-33-13-4-8-19-44(33)52-46(35)42)29-21-23-41-37(27-29)31-11-2-6-16-39(31)50(41)47-45-34(24-25-48-47)32-12-3-7-18-43(32)51-45/h1-27H.
What are the key properties of 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine?
1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 681.82 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 58479605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).