7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine

C47H27F2N5S2 — CID 171736352

IUPAC7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine
SMILESFc1ccc(N(c2ccc3c(ccc4cc(N(c5ccc6c(c5)sc5ncccc56)c5ccc(F)cn5)ccc43)c2)c2ccc3c(c2)sc2ccccc23)nc1
InChIInChI=1S/C47H27F2N5S2/c48-30-9-19-45(51-26-30)53(34-13-17-39-38-4-1-2-6-42(38)55-43(39)24-34)32-11-15-36-28(22-32)7-8-29-23-33(12-16-37(29)36)54(46-20-10-31(49)27-52-46)35-14-18-40-41-5-3-21-50-47(41)56-44(40)25-35/h1-27H
InChIKeyJYOIBLQLMWTABL-UHFFFAOYSA-N
MW763.90 g/mol
LogP14.13
Rot. Bonds6

About 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine

7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine (PubChem CID 171736352) has the molecular formula C47H27F2N5S2 and a molecular weight of 763.90 g/mol. Its IUPAC name is 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine.

Molecular Properties

Compound Name7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine
PubChem CID171736352
Molecular FormulaC47H27F2N5S2
Molecular Weight763.90 g/mol
Exact Mass763.17
IUPAC Name7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine
SMILESFc1ccc(N(c2ccc3c(ccc4cc(N(c5ccc6c(c5)sc5ncccc56)c5ccc(F)cn5)ccc43)c2)c2ccc3c(c2)sc2ccccc23)nc1
InChIInChI=1S/C47H27F2N5S2/c48-30-9-19-45(51-26-30)53(34-13-17-39-38-4-1-2-6-42(38)55-43(39)24-34)32-11-15-36-28(22-32)7-8-29-23-33(12-16-37(29)36)54(46-20-10-31(49)27-52-46)35-14-18-40-41-5-3-21-50-47(41)56-44(40)25-35/h1-27H
InChIKeyJYOIBLQLMWTABL-UHFFFAOYSA-N
XLogP14.13
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine?
The IUPAC name of 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine (CID 171736352) is 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine.
What is the SMILES notation for 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine?
The canonical SMILES for 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine is Fc1ccc(N(c2ccc3c(ccc4cc(N(c5ccc6c(c5)sc5ncccc56)c5ccc(F)cn5)ccc43)c2)c2ccc3c(c2)sc2ccccc23)nc1.
What is the InChIKey of 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine?
The InChIKey is JYOIBLQLMWTABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27F2N5S2/c48-30-9-19-45(51-26-30)53(34-13-17-39-38-4-1-2-6-42(38)55-43(39)24-34)32-11-15-36-28(22-32)7-8-29-23-33(12-16-37(29)36)54(46-20-10-31(49)27-52-46)35-14-18-40-41-5-3-21-50-47(41)56-44(40)25-35/h1-27H.
What are the key properties of 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine?
7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine has a molecular weight of 763.90 g/mol, XLogP of 14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-2-N-dibenzothiophen-3-yl-2-N,7-N-bis(5-fluoro-2-pyridinyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 171736352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).