N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine

C41H26N2OS — CID 163650203

IUPACN-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5sc6cccnc6c45)cc3)cc2)cc1
InChIInChI=1S/C41H26N2OS/c1-2-8-27(9-3-1)28-15-17-29(18-16-28)30-19-21-31(22-20-30)43(32-23-24-34-33-10-4-5-12-36(33)44-37(34)26-32)35-11-6-13-38-40(35)41-39(45-38)14-7-25-42-41/h1-26H
InChIKeyILQAIMXXAQSSPV-UHFFFAOYSA-N
MW594.74 g/mol
LogP12.15
Rot. Bonds5

About N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine

N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine (PubChem CID 163650203) has the molecular formula C41H26N2OS and a molecular weight of 594.74 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine
PubChem CID163650203
Molecular FormulaC41H26N2OS
Molecular Weight594.74 g/mol
Exact Mass594.18
IUPAC NameN-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5sc6cccnc6c45)cc3)cc2)cc1
InChIInChI=1S/C41H26N2OS/c1-2-8-27(9-3-1)28-15-17-29(18-16-28)30-19-21-31(22-20-30)43(32-23-24-34-33-10-4-5-12-36(33)44-37(34)26-32)35-11-6-13-38-40(35)41-39(45-38)14-7-25-42-41/h1-26H
InChIKeyILQAIMXXAQSSPV-UHFFFAOYSA-N
XLogP12.15
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine?
The IUPAC name of N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine (CID 163650203) is N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine.
What is the SMILES notation for N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine?
The canonical SMILES for N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5sc6cccnc6c45)cc3)cc2)cc1.
What is the InChIKey of N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine?
The InChIKey is ILQAIMXXAQSSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2OS/c1-2-8-27(9-3-1)28-15-17-29(18-16-28)30-19-21-31(22-20-30)43(32-23-24-34-33-10-4-5-12-36(33)44-37(34)26-32)35-11-6-13-38-40(35)41-39(45-38)14-7-25-42-41/h1-26H.
What are the key properties of N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine?
N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine has a molecular weight of 594.74 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridin-9-amine is sourced from PubChem (CID 163650203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).