6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine

C42H29N3OS — CID 118081915

IUPAC6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1
InChIInChI=1S/C42H29N3OS/c1-26-22-24-31-29-14-6-8-18-35(29)46-41(31)39(26)33-16-10-20-37(43-33)45(28-12-4-3-5-13-28)38-21-11-17-34(44-38)40-27(2)23-25-32-30-15-7-9-19-36(30)47-42(32)40/h3-25H,1-2H3
InChIKeyHBDPOBQMPOLGMM-UHFFFAOYSA-N
MW623.78 g/mol
LogP12.16
Rot. Bonds5

About 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine

6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine (PubChem CID 118081915) has the molecular formula C42H29N3OS and a molecular weight of 623.78 g/mol. Its IUPAC name is 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine.

Molecular Properties

Compound Name6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine
PubChem CID118081915
Molecular FormulaC42H29N3OS
Molecular Weight623.78 g/mol
Exact Mass623.20
IUPAC Name6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1
InChIInChI=1S/C42H29N3OS/c1-26-22-24-31-29-14-6-8-18-35(29)46-41(31)39(26)33-16-10-20-37(43-33)45(28-12-4-3-5-13-28)38-21-11-17-34(44-38)40-27(2)23-25-32-30-15-7-9-19-36(30)47-42(32)40/h3-25H,1-2H3
InChIKeyHBDPOBQMPOLGMM-UHFFFAOYSA-N
XLogP12.16
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine?
The IUPAC name of 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine (CID 118081915) is 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine.
What is the SMILES notation for 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine?
The canonical SMILES for 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine is Cc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1.
What is the InChIKey of 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine?
The InChIKey is HBDPOBQMPOLGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3OS/c1-26-22-24-31-29-14-6-8-18-35(29)46-41(31)39(26)33-16-10-20-37(43-33)45(28-12-4-3-5-13-28)38-21-11-17-34(44-38)40-27(2)23-25-32-30-15-7-9-19-36(30)47-42(32)40/h3-25H,1-2H3.
What are the key properties of 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine?
6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine has a molecular weight of 623.78 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 118081915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).