9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole

C46H26N4OS — CID 58501581

IUPAC9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole
SMILESc1ccc2c(c1)c1cccnc1n2-c1ccc2oc3ccc(-c4ccc5sc6ccc(-n7c8ccccc8c8cccnc87)cc6c5c4)cc3c2c1
InChIInChI=1S/C46H26N4OS/c1-3-11-39-31(7-1)33-9-5-21-47-45(33)49(39)29-15-18-42-36(25-29)35-23-27(13-17-41(35)51-42)28-14-19-43-37(24-28)38-26-30(16-20-44(38)52-43)50-40-12-4-2-8-32(40)34-10-6-22-48-46(34)50/h1-26H
InChIKeyCFSDLRTYJNBFPR-UHFFFAOYSA-N
MW682.81 g/mol
LogP12.61
Rot. Bonds3

About 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole

9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole (PubChem CID 58501581) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole
PubChem CID58501581
Molecular FormulaC46H26N4OS
Molecular Weight682.81 g/mol
Exact Mass682.18
IUPAC Name9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole
SMILESc1ccc2c(c1)c1cccnc1n2-c1ccc2oc3ccc(-c4ccc5sc6ccc(-n7c8ccccc8c8cccnc87)cc6c5c4)cc3c2c1
InChIInChI=1S/C46H26N4OS/c1-3-11-39-31(7-1)33-9-5-21-47-45(33)49(39)29-15-18-42-36(25-29)35-23-27(13-17-41(35)51-42)28-14-19-43-37(24-28)38-26-30(16-20-44(38)52-43)50-40-12-4-2-8-32(40)34-10-6-22-48-46(34)50/h1-26H
InChIKeyCFSDLRTYJNBFPR-UHFFFAOYSA-N
XLogP12.61
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole?
The IUPAC name of 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole (CID 58501581) is 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole?
The canonical SMILES for 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole is c1ccc2c(c1)c1cccnc1n2-c1ccc2oc3ccc(-c4ccc5sc6ccc(-n7c8ccccc8c8cccnc87)cc6c5c4)cc3c2c1.
What is the InChIKey of 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole?
The InChIKey is CFSDLRTYJNBFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-3-11-39-31(7-1)33-9-5-21-47-45(33)49(39)29-15-18-42-36(25-29)35-23-27(13-17-41(35)51-42)28-14-19-43-37(24-28)38-26-30(16-20-44(38)52-43)50-40-12-4-2-8-32(40)34-10-6-22-48-46(34)50/h1-26H.
What are the key properties of 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole?
9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole has a molecular weight of 682.81 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(8-pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole is sourced from PubChem (CID 58501581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).