N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine

C46H26N4O2S — CID 122461112

IUPACN,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cccc4c5ccc6c7ccccc7sc6c5n(-c5ccncn5)c34)ccc12
InChIInChI=1S/C46H26N4O2S/c1-4-13-38-29(8-1)31-18-16-27(24-40(31)51-38)49(28-17-19-32-30-9-2-5-14-39(30)52-41(32)25-28)37-12-7-11-34-35-20-21-36-33-10-3-6-15-42(33)53-46(36)45(35)50(44(34)37)43-22-23-47-26-48-43/h1-26H
InChIKeyOXTBMGNNKVAUPZ-UHFFFAOYSA-N
MW698.81 g/mol
LogP13.21
Rot. Bonds4

About N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine

N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine (PubChem CID 122461112) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine.

Molecular Properties

Compound NameN,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine
PubChem CID122461112
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC NameN,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cccc4c5ccc6c7ccccc7sc6c5n(-c5ccncn5)c34)ccc12
InChIInChI=1S/C46H26N4O2S/c1-4-13-38-29(8-1)31-18-16-27(24-40(31)51-38)49(28-17-19-32-30-9-2-5-14-39(30)52-41(32)25-28)37-12-7-11-34-35-20-21-36-33-10-3-6-15-42(33)53-46(36)45(35)50(44(34)37)43-22-23-47-26-48-43/h1-26H
InChIKeyOXTBMGNNKVAUPZ-UHFFFAOYSA-N
XLogP13.21
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine?
The IUPAC name of N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine (CID 122461112) is N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine.
What is the SMILES notation for N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine?
The canonical SMILES for N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine is c1ccc2c(c1)oc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cccc4c5ccc6c7ccccc7sc6c5n(-c5ccncn5)c34)ccc12.
What is the InChIKey of N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine?
The InChIKey is OXTBMGNNKVAUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-4-13-38-29(8-1)31-18-16-27(24-40(31)51-38)49(28-17-19-32-30-9-2-5-14-39(30)52-41(32)25-28)37-12-7-11-34-35-20-21-36-33-10-3-6-15-42(33)53-46(36)45(35)50(44(34)37)43-22-23-47-26-48-43/h1-26H.
What are the key properties of N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine?
N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine has a molecular weight of 698.81 g/mol, XLogP of 13.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzofuran-3-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazol-1-amine is sourced from PubChem (CID 122461112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).