3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

C42H29FN4S — CID 140952169

IUPAC3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C42H29FN4S/c1-42(2)32-18-15-26(39(43)25-14-16-27-28-9-3-5-11-33(28)46-22-21-45-41(46)31(27)23-25)24-35(32)47(37-13-7-8-20-44-37)34-19-17-30-29-10-4-6-12-36(29)48-40(30)38(34)42/h3-24,39H,1-2H3
InChIKeyUUUYCGUUGWBMHR-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.57
Rot. Bonds3

About 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (PubChem CID 140952169) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.

Molecular Properties

Compound Name3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
PubChem CID140952169
Molecular FormulaC42H29FN4S
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC Name3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
SMILESCC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C42H29FN4S/c1-42(2)32-18-15-26(39(43)25-14-16-27-28-9-3-5-11-33(28)46-22-21-45-41(46)31(27)23-25)24-35(32)47(37-13-7-8-20-44-37)34-19-17-30-29-10-4-6-12-36(29)48-40(30)38(34)42/h3-24,39H,1-2H3
InChIKeyUUUYCGUUGWBMHR-UHFFFAOYSA-N
XLogP11.57
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(7-(4-(4-Methylpiperazin-1-yl)phenyl)imidazo[1,2-a]pyridin-3-yl)thieno[3,2-b]pyridine
CID 56973448
6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 122179433
6-(6-Thiophen-2-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155544174
6-(6-Thiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155568714
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
6-[(8-Fluoro-6-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 71666370
5,7-Difluoro-6-[1-(5-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 86566629
1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
8-Fluoro-4-[(2-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 90884664
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
CID 117976486

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The IUPAC name of 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (CID 140952169) is 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.
What is the SMILES notation for 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The canonical SMILES for 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is CC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2ccc3c(sc4ccccc43)c21.
What is the InChIKey of 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
The InChIKey is UUUYCGUUGWBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)32-18-15-26(39(43)25-14-16-27-28-9-3-5-11-33(28)46-22-21-45-41(46)31(27)23-25)24-35(32)47(37-13-7-8-20-44-37)34-19-17-30-29-10-4-6-12-36(29)48-40(30)38(34)42/h3-24,39H,1-2H3.
What are the key properties of 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?
3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine has a molecular weight of 640.79 g/mol, XLogP of 11.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is sourced from PubChem (CID 140952169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).